1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea

C14H17ClN4S — CID 19334374

IUPAC1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1ccn(CCCNC(=S)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C14H17ClN4S/c1-11-6-9-19(18-11)8-3-7-16-14(20)17-13-5-2-4-12(15)10-13/h2,4-6,9-10H,3,7-8H2,1H3,(H2,16,17,20)
InChIKeyGRFHJOCCUKQYND-UHFFFAOYSA-N
MW308.84 g/mol
LogP3.22
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea

1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea (PubChem CID 19334374) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
PubChem CID19334374
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC Name1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1ccn(CCCNC(=S)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C14H17ClN4S/c1-11-6-9-19(18-11)8-3-7-16-14(20)17-13-5-2-4-12(15)10-13/h2,4-6,9-10H,3,7-8H2,1H3,(H2,16,17,20)
InChIKeyGRFHJOCCUKQYND-UHFFFAOYSA-N
XLogP3.22
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 53.22
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-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572965
1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334364
1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea
CID 19334365
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334409
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 19573015
1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334388
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
CID 17284015
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 3872004
2,4-dichloro-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323927
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea
CID 17299784
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334410

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea (CID 19334374) is 1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea is Cc1ccn(CCCNC(=S)Nc2cccc(Cl)c2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea?
The InChIKey is GRFHJOCCUKQYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c1-11-6-9-19(18-11)8-3-7-16-14(20)17-13-5-2-4-12(15)10-13/h2,4-6,9-10H,3,7-8H2,1H3,(H2,16,17,20).
What are the key properties of 1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea?
1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea has a molecular weight of 308.84 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19334374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).