1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3-methylphenyl)thiourea

C18H21ClN2S2 — CID 3271333

IUPAC1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCC(C)CSc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H21ClN2S2/c1-13-4-3-5-16(10-13)21-18(22)20-11-14(2)12-23-17-8-6-15(19)7-9-17/h3-10,14H,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyLNRBQWHWBGLVER-UHFFFAOYSA-N
MW364.97 g/mol
LogP5.36
Rot. Bonds6

About 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3-methylphenyl)thiourea

1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3-methylphenyl)thiourea (PubChem CID 3271333) has the molecular formula C18H21ClN2S2 and a molecular weight of 364.97 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3-methylphenyl)thiourea
PubChem CID3271333
Molecular FormulaC18H21ClN2S2
Molecular Weight364.97 g/mol
Exact Mass364.08
IUPAC Name1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCC(C)CSc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H21ClN2S2/c1-13-4-3-5-16(10-13)21-18(22)20-11-14(2)12-23-17-8-6-15(19)7-9-17/h3-10,14H,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyLNRBQWHWBGLVER-UHFFFAOYSA-N
XLogP5.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.97
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3-methylphenyl)thiourea (CID 3271333) is 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NCC(C)CSc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3-methylphenyl)thiourea?
The InChIKey is LNRBQWHWBGLVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2S2/c1-13-4-3-5-16(10-13)21-18(22)20-11-14(2)12-23-17-8-6-15(19)7-9-17/h3-10,14H,11-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3-methylphenyl)thiourea?
1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3-methylphenyl)thiourea has a molecular weight of 364.97 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 3271333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).