1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea

C14H17ClN4OS — CID 17284015

IUPAC1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NCCCn2cc(Cl)cn2)c1
InChIInChI=1S/C14H17ClN4OS/c1-20-13-5-2-4-12(8-13)18-14(21)16-6-3-7-19-10-11(15)9-17-19/h2,4-5,8-10H,3,6-7H2,1H3,(H2,16,18,21)
InChIKeySFMSLJMPKJBVQC-UHFFFAOYSA-N
MW324.84 g/mol
LogP2.92
Rot. Bonds6

About 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea

1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 17284015) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
PubChem CID17284015
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NCCCn2cc(Cl)cn2)c1
InChIInChI=1S/C14H17ClN4OS/c1-20-13-5-2-4-12(8-13)18-14(21)16-6-3-7-19-10-11(15)9-17-19/h2,4-5,8-10H,3,6-7H2,1H3,(H2,16,18,21)
InChIKeySFMSLJMPKJBVQC-UHFFFAOYSA-N
XLogP2.92
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572965
1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 17269012
1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 8615071
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19573183
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea
CID 19327131
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 17269871
1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 100671376
1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572992
1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343827
1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea
CID 17298156

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea (CID 17284015) is 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NCCCn2cc(Cl)cn2)c1.
What is the InChIKey of 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is SFMSLJMPKJBVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-20-13-5-2-4-12(8-13)18-14(21)16-6-3-7-19-10-11(15)9-17-19/h2,4-5,8-10H,3,6-7H2,1H3,(H2,16,18,21).
What are the key properties of 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea?
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 324.84 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 17284015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).