1-(5-chloro-2-methylphenyl)-3-(3-cyclohexylsulfanylpropyl)thiourea

C17H25ClN2S2 — CID 4522345

IUPAC1-(5-chloro-2-methylphenyl)-3-(3-cyclohexylsulfanylpropyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)NCCCSC1CCCCC1
InChIInChI=1S/C17H25ClN2S2/c1-13-8-9-14(18)12-16(13)20-17(21)19-10-5-11-22-15-6-3-2-4-7-15/h8-9,12,15H,2-7,10-11H2,1H3,(H2,19,20,21)
InChIKeyPBIHNXAJBLOCMX-UHFFFAOYSA-N
MW356.99 g/mol
LogP5.39
Rot. Bonds6

About 1-(5-chloro-2-methylphenyl)-3-(3-cyclohexylsulfanylpropyl)thiourea

1-(5-chloro-2-methylphenyl)-3-(3-cyclohexylsulfanylpropyl)thiourea (PubChem CID 4522345) has the molecular formula C17H25ClN2S2 and a molecular weight of 356.99 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(3-cyclohexylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(3-cyclohexylsulfanylpropyl)thiourea
PubChem CID4522345
Molecular FormulaC17H25ClN2S2
Molecular Weight356.99 g/mol
Exact Mass356.11
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(3-cyclohexylsulfanylpropyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)NCCCSC1CCCCC1
InChIInChI=1S/C17H25ClN2S2/c1-13-8-9-14(18)12-16(13)20-17(21)19-10-5-11-22-15-6-3-2-4-7-15/h8-9,12,15H,2-7,10-11H2,1H3,(H2,19,20,21)
InChIKeyPBIHNXAJBLOCMX-UHFFFAOYSA-N
XLogP5.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.99
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(3-cyclohexylsulfanylpropyl)thiourea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(3-cyclohexylsulfanylpropyl)thiourea (CID 4522345) is 1-(5-chloro-2-methylphenyl)-3-(3-cyclohexylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(3-cyclohexylsulfanylpropyl)thiourea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(3-cyclohexylsulfanylpropyl)thiourea is Cc1ccc(Cl)cc1NC(=S)NCCCSC1CCCCC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(3-cyclohexylsulfanylpropyl)thiourea?
The InChIKey is PBIHNXAJBLOCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2S2/c1-13-8-9-14(18)12-16(13)20-17(21)19-10-5-11-22-15-6-3-2-4-7-15/h8-9,12,15H,2-7,10-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(3-cyclohexylsulfanylpropyl)thiourea?
1-(5-chloro-2-methylphenyl)-3-(3-cyclohexylsulfanylpropyl)thiourea has a molecular weight of 356.99 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-(3-cyclohexylsulfanylpropyl)thiourea is sourced from PubChem (CID 4522345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).