1-[(E)-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea

C30H23F6N3OS3 — CID 177391905

IUPAC1-[(E)-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea
SMILESCc1cc(C2=C(c3cc(-c4ccc(O)c(/C=N/NC(=S)Nc5ccccc5)c4)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1
InChIInChI=1S/C30H23F6N3OS3/c1-15-11-21(16(2)42-15)25-26(29(33,34)30(35,36)28(25,31)32)22-13-24(43-17(22)3)18-9-10-23(40)19(12-18)14-37-39-27(41)38-20-7-5-4-6-8-20/h4-14,40H,1-3H3,(H2,38,39,41)/b37-14+
InChIKeyTUWIHHHIRYPYQT-JAVCYFNSSA-N
MW651.72 g/mol
LogP9.26
Rot. Bonds6

About 1-[(E)-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea

1-[(E)-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea (PubChem CID 177391905) has the molecular formula C30H23F6N3OS3 and a molecular weight of 651.72 g/mol. Its IUPAC name is 1-[(E)-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea
PubChem CID177391905
Molecular FormulaC30H23F6N3OS3
Molecular Weight651.72 g/mol
Exact Mass651.09
IUPAC Name1-[(E)-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea
SMILESCc1cc(C2=C(c3cc(-c4ccc(O)c(/C=N/NC(=S)Nc5ccccc5)c4)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1
InChIInChI=1S/C30H23F6N3OS3/c1-15-11-21(16(2)42-15)25-26(29(33,34)30(35,36)28(25,31)32)22-13-24(43-17(22)3)18-9-10-23(40)19(12-18)14-37-39-27(41)38-20-7-5-4-6-8-20/h4-14,40H,1-3H3,(H2,38,39,41)/b37-14+
InChIKeyTUWIHHHIRYPYQT-JAVCYFNSSA-N
XLogP9.26
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.72
LogP ≤ 59.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-hydroxy-5-methylphenyl)methylideneamino]-3-phenylthiourea
CID 137250068
5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione
CID 137258573
1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4980287
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
1-(4-bromophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137250213
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 136786868
1-[(E)-(3-hydroxy-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 10747561
3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 5063629
3-[[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 136851899
1-[(E)-ethylideneamino]-3-phenylthiourea
CID 12593777
1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea (CID 177391905) is 1-[(E)-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea is Cc1cc(C2=C(c3cc(-c4ccc(O)c(/C=N/NC(=S)Nc5ccccc5)c4)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1.
What is the InChIKey of 1-[(E)-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is TUWIHHHIRYPYQT-JAVCYFNSSA-N. The full InChI is InChI=1S/C30H23F6N3OS3/c1-15-11-21(16(2)42-15)25-26(29(33,34)30(35,36)28(25,31)32)22-13-24(43-17(22)3)18-9-10-23(40)19(12-18)14-37-39-27(41)38-20-7-5-4-6-8-20/h4-14,40H,1-3H3,(H2,38,39,41)/b37-14+.
What are the key properties of 1-[(E)-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea?
1-[(E)-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 651.72 g/mol, XLogP of 9.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 177391905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).