1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea

C16H10Cl2F6N2OS — CID 87616234

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea
SMILESO=C(NCc1ccc(Cl)cc1Cl)N(S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10Cl2F6N2OS/c17-11-2-1-8(13(18)6-11)7-25-14(27)26(28)12-4-9(15(19,20)21)3-10(5-12)16(22,23)24/h1-6,28H,7H2,(H,25,27)
InChIKeyBCCRQVIDKXGBQT-UHFFFAOYSA-N
MW463.23 g/mol
LogP6.59
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea (PubChem CID 87616234) has the molecular formula C16H10Cl2F6N2OS and a molecular weight of 463.23 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea
PubChem CID87616234
Molecular FormulaC16H10Cl2F6N2OS
Molecular Weight463.23 g/mol
Exact Mass461.98
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea
SMILESO=C(NCc1ccc(Cl)cc1Cl)N(S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10Cl2F6N2OS/c17-11-2-1-8(13(18)6-11)7-25-14(27)26(28)12-4-9(15(19,20)21)3-10(5-12)16(22,23)24/h1-6,28H,7H2,(H,25,27)
InChIKeyBCCRQVIDKXGBQT-UHFFFAOYSA-N
XLogP6.59
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.23
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 87655866
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
CID 115193657
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea
CID 90939077
N-[(2,4-dichlorophenyl)methyl]-2-iodoacetamide
CID 70030657
2-(2,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 63411541
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108881068
1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19649602
N-[(2,4-dichlorophenyl)methyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 55512167
2-chloro-N-[(2,4-dichlorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 631511
2-(2,4-dichlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
CID 16582112
N'-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-chlorophenyl)methyl]oxamide
CID 108506154
1-[(2,4-dichlorophenyl)methyl]-3-(2-fluorophenyl)urea
CID 47103647

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea (CID 87616234) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea is O=C(NCc1ccc(Cl)cc1Cl)N(S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea?
The InChIKey is BCCRQVIDKXGBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F6N2OS/c17-11-2-1-8(13(18)6-11)7-25-14(27)26(28)12-4-9(15(19,20)21)3-10(5-12)16(22,23)24/h1-6,28H,7H2,(H,25,27).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea has a molecular weight of 463.23 g/mol, XLogP of 6.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea is sourced from PubChem (CID 87616234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).