1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea

C16H18ClN3S — CID 100672322

IUPAC1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea
SMILESCc1ccnc(NC(=S)NCCCc2ccccc2Cl)c1
InChIInChI=1S/C16H18ClN3S/c1-12-8-10-18-15(11-12)20-16(21)19-9-4-6-13-5-2-3-7-14(13)17/h2-3,5,7-8,10-11H,4,6,9H2,1H3,(H2,18,19,20,21)
InChIKeyLTPRCOMJFOOOMV-UHFFFAOYSA-N
MW319.86 g/mol
LogP3.96
Rot. Bonds5

About 1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea

1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea (PubChem CID 100672322) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea
PubChem CID100672322
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea
SMILESCc1ccnc(NC(=S)NCCCc2ccccc2Cl)c1
InChIInChI=1S/C16H18ClN3S/c1-12-8-10-18-15(11-12)20-16(21)19-9-4-6-13-5-2-3-7-14(13)17/h2-3,5,7-8,10-11H,4,6,9H2,1H3,(H2,18,19,20,21)
InChIKeyLTPRCOMJFOOOMV-UHFFFAOYSA-N
XLogP3.96
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 53.96
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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Related Compounds

1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100587483
N-[(2-chlorophenyl)methyl]-N'-(4-methyl-2-pyridinyl)oxamide
CID 44999999
1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea
CID 100672338
1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100631270
1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea
CID 100565567
1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 100671376
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100699349
1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea
CID 19704090
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100754160
1-amino-3-(4-methyl-2-pyridinyl)thiourea
CID 55279966
1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 19686024
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100762967

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea (CID 100672322) is 1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea is Cc1ccnc(NC(=S)NCCCc2ccccc2Cl)c1.
What is the InChIKey of 1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea?
The InChIKey is LTPRCOMJFOOOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c1-12-8-10-18-15(11-12)20-16(21)19-9-4-6-13-5-2-3-7-14(13)17/h2-3,5,7-8,10-11H,4,6,9H2,1H3,(H2,18,19,20,21).
What are the key properties of 1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea?
1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea has a molecular weight of 319.86 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100672322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).