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

C21H18ClN3OS2 — CID 17374997

IUPAC1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccccc1Cl)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H18ClN3OS2/c22-17-13-7-8-14-18(17)23-21(27)25-24-20(26)19(15-9-3-1-4-10-15)28-16-11-5-2-6-12-16/h1-14,19H,(H,24,26)(H2,23,25,27)
InChIKeyGZMOXRXWMZRRHJ-UHFFFAOYSA-N
MW427.98 g/mol
LogP5.19
Rot. Bonds5

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

1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea (PubChem CID 17374997) has the molecular formula C21H18ClN3OS2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
PubChem CID17374997
Molecular FormulaC21H18ClN3OS2
Molecular Weight427.98 g/mol
Exact Mass427.06
IUPAC Name1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccccc1Cl)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H18ClN3OS2/c22-17-13-7-8-14-18(17)23-21(27)25-24-20(26)19(15-9-3-1-4-10-15)28-16-11-5-2-6-12-16/h1-14,19H,(H,24,26)(H2,23,25,27)
InChIKeyGZMOXRXWMZRRHJ-UHFFFAOYSA-N
XLogP5.19
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.19
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

N-(2-chlorophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904145
1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea
CID 2209051
1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
CID 2956706
1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
CID 2957968
N-(2-hydroxyphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 42918814
(E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896916
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(2-chlorophenyl)-2-phenylacetamide
CID 23100906
N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712860
1-(3-methoxypropyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
CID 2956623
1-benzhydryl-3-(2-chlorophenyl)urea
CID 108867386
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034
N,2-diphenyl-2-phenylsulfanylacetamide
CID 2885898

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea (CID 17374997) is 1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea is O=C(NNC(=S)Nc1ccccc1Cl)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea?
The InChIKey is GZMOXRXWMZRRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS2/c22-17-13-7-8-14-18(17)23-21(27)25-24-20(26)19(15-9-3-1-4-10-15)28-16-11-5-2-6-12-16/h1-14,19H,(H,24,26)(H2,23,25,27).
What are the key properties of 1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea?
1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea has a molecular weight of 427.98 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea is sourced from PubChem (CID 17374997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).