1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea

C22H20ClN3OS2 — CID 2956706

IUPAC1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
SMILESO=C(NNC(=S)NCc1ccc(Cl)cc1)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20ClN3OS2/c23-18-13-11-16(12-14-18)15-24-22(28)26-25-21(27)20(17-7-3-1-4-8-17)29-19-9-5-2-6-10-19/h1-14,20H,15H2,(H,25,27)(H2,24,26,28)
InChIKeyKKZSXIBNEHGRPW-UHFFFAOYSA-N
MW442.01 g/mol
LogP4.87
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea

1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea (PubChem CID 2956706) has the molecular formula C22H20ClN3OS2 and a molecular weight of 442.01 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
PubChem CID2956706
Molecular FormulaC22H20ClN3OS2
Molecular Weight442.01 g/mol
Exact Mass441.07
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
SMILESO=C(NNC(=S)NCc1ccc(Cl)cc1)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20ClN3OS2/c23-18-13-11-16(12-14-18)15-24-22(28)26-25-21(27)20(17-7-3-1-4-8-17)29-19-9-5-2-6-10-19/h1-14,20H,15H2,(H,25,27)(H2,24,26,28)
InChIKeyKKZSXIBNEHGRPW-UHFFFAOYSA-N
XLogP4.87
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.01
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-benzyl-2-phenyl-2-phenylsulfanylacetamide
CID 1371457
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 2365823
1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
CID 17374997
1-(3-methoxypropyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
CID 2956623
1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea
CID 2209051
1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea
CID 9478897
2-phenyl-2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4230015
2-phenyl-2-phenylsulfanyl-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 2904729
N-benzyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzamide
CID 3596364
(2S)-2-phenyl-2-phenylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 26207800
N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-2-phenyl-2-phenylsulfanylacetamide
CID 60584976
N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904025

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea (CID 2956706) is 1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea is O=C(NNC(=S)NCc1ccc(Cl)cc1)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea?
The InChIKey is KKZSXIBNEHGRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3OS2/c23-18-13-11-16(12-14-18)15-24-22(28)26-25-21(27)20(17-7-3-1-4-8-17)29-19-9-5-2-6-10-19/h1-14,20H,15H2,(H,25,27)(H2,24,26,28).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea?
1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea has a molecular weight of 442.01 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea is sourced from PubChem (CID 2956706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).