1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea

C18H18ClN3S2 — CID 100587084

IUPAC1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea
SMILESN#CCc1ccc(NC(=S)NCCSCc2ccccc2Cl)cc1
InChIInChI=1S/C18H18ClN3S2/c19-17-4-2-1-3-15(17)13-24-12-11-21-18(23)22-16-7-5-14(6-8-16)9-10-20/h1-8H,9,11-13H2,(H2,21,22,23)
InChIKeyCSQQPXDESAXZGQ-UHFFFAOYSA-N
MW375.95 g/mol
LogP4.63
Rot. Bonds7

About 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea

1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea (PubChem CID 100587084) has the molecular formula C18H18ClN3S2 and a molecular weight of 375.95 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea
PubChem CID100587084
Molecular FormulaC18H18ClN3S2
Molecular Weight375.95 g/mol
Exact Mass375.06
IUPAC Name1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea
SMILESN#CCc1ccc(NC(=S)NCCSCc2ccccc2Cl)cc1
InChIInChI=1S/C18H18ClN3S2/c19-17-4-2-1-3-15(17)13-24-12-11-21-18(23)22-16-7-5-14(6-8-16)9-10-20/h1-8H,9,11-13H2,(H2,21,22,23)
InChIKeyCSQQPXDESAXZGQ-UHFFFAOYSA-N
XLogP4.63
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.95
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100587130
1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100587203
1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697448
ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100587277
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100587483
1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100696168
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
CID 100605201
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
CID 100598831
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100599339
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550
1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591068
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea?
The IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea (CID 100587084) is 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea is N#CCc1ccc(NC(=S)NCCSCc2ccccc2Cl)cc1.
What is the InChIKey of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea?
The InChIKey is CSQQPXDESAXZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S2/c19-17-4-2-1-3-15(17)13-24-12-11-21-18(23)22-16-7-5-14(6-8-16)9-10-20/h1-8H,9,11-13H2,(H2,21,22,23).
What are the key properties of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea?
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea has a molecular weight of 375.95 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea is sourced from PubChem (CID 100587084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).