1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea

C13H23ClN4OS — CID 4768528

IUPAC1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCCCn1nc(C)c(Cl)c1C
InChIInChI=1S/C13H23ClN4OS/c1-10-12(14)11(2)18(17-10)8-4-6-15-13(20)16-7-5-9-19-3/h4-9H2,1-3H3,(H2,15,16,20)
InChIKeyPYINWWLVQNTRSC-UHFFFAOYSA-N
MW318.87 g/mol
LogP2.04
Rot. Bonds8

About 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea

1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea (PubChem CID 4768528) has the molecular formula C13H23ClN4OS and a molecular weight of 318.87 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea
PubChem CID4768528
Molecular FormulaC13H23ClN4OS
Molecular Weight318.87 g/mol
Exact Mass318.13
IUPAC Name1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCCCn1nc(C)c(Cl)c1C
InChIInChI=1S/C13H23ClN4OS/c1-10-12(14)11(2)18(17-10)8-4-6-15-13(20)16-7-5-9-19-3/h4-9H2,1-3H3,(H2,15,16,20)
InChIKeyPYINWWLVQNTRSC-UHFFFAOYSA-N
XLogP2.04
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 52.04
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

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 62565277
1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea
CID 19573221
4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266245
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea
CID 19334160
1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19573251
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266535
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19334156
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 118776267
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropan-2-amine
CID 62128524
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,5-dimethylbenzamide
CID 19295543
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511046
4-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803657

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea (CID 4768528) is 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NCCCn1nc(C)c(Cl)c1C.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is PYINWWLVQNTRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4OS/c1-10-12(14)11(2)18(17-10)8-4-6-15-13(20)16-7-5-9-19-3/h4-9H2,1-3H3,(H2,15,16,20).
What are the key properties of 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea?
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 318.87 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 4768528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).