1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]propyl]thiourea

C22H30FN3O2S2 — CID 11305503

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]propyl]thiourea
SMILESCCC(NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H30FN3O2S2/c1-6-19(16-9-12-20(18(23)13-16)26-30(5,27)28)25-21(29)24-14-15-7-10-17(11-8-15)22(2,3)4/h7-13,19,26H,6,14H2,1-5H3,(H2,24,25,29)
InChIKeyOLRNQJGCPCSVOA-UHFFFAOYSA-N
MW451.63 g/mol
LogP4.61
Rot. Bonds7

About 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]propyl]thiourea

1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]propyl]thiourea (PubChem CID 11305503) has the molecular formula C22H30FN3O2S2 and a molecular weight of 451.63 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]propyl]thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]propyl]thiourea
PubChem CID11305503
Molecular FormulaC22H30FN3O2S2
Molecular Weight451.63 g/mol
Exact Mass451.18
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]propyl]thiourea
SMILESCCC(NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H30FN3O2S2/c1-6-19(16-9-12-20(18(23)13-16)26-30(5,27)28)25-21(29)24-14-15-7-10-17(11-8-15)22(2,3)4/h7-13,19,26H,6,14H2,1-5H3,(H2,24,25,29)
InChIKeyOLRNQJGCPCSVOA-UHFFFAOYSA-N
XLogP4.61
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]propyl]thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]propyl]thiourea (CID 11305503) is 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]propyl]thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]propyl]thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]propyl]thiourea is CCC(NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]propyl]thiourea?
The InChIKey is OLRNQJGCPCSVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2S2/c1-6-19(16-9-12-20(18(23)13-16)26-30(5,27)28)25-21(29)24-14-15-7-10-17(11-8-15)22(2,3)4/h7-13,19,26H,6,14H2,1-5H3,(H2,24,25,29).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]propyl]thiourea?
1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]propyl]thiourea has a molecular weight of 451.63 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]propyl]thiourea is sourced from PubChem (CID 11305503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).