1-(3-chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea

C15H17ClN6O3S — CID 999067

IUPAC1-(3-chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea
SMILESCc1nn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN6O3S/c1-9-14(22(24)25)10(2)21(20-9)7-6-13(23)18-19-15(26)17-12-5-3-4-11(16)8-12/h3-5,8H,6-7H2,1-2H3,(H,18,23)(H2,17,19,26)
InChIKeyVROZBCMPQHVFQA-UHFFFAOYSA-N
MW396.86 g/mol
LogP2.47
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea

1-(3-chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea (PubChem CID 999067) has the molecular formula C15H17ClN6O3S and a molecular weight of 396.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea
PubChem CID999067
Molecular FormulaC15H17ClN6O3S
Molecular Weight396.86 g/mol
Exact Mass396.08
IUPAC Name1-(3-chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea
SMILESCc1nn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN6O3S/c1-9-14(22(24)25)10(2)21(20-9)7-6-13(23)18-19-15(26)17-12-5-3-4-11(16)8-12/h3-5,8H,6-7H2,1-2H3,(H,18,23)(H2,17,19,26)
InChIKeyVROZBCMPQHVFQA-UHFFFAOYSA-N
XLogP2.47
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea (CID 999067) is 1-(3-chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea is Cc1nn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea?
The InChIKey is VROZBCMPQHVFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O3S/c1-9-14(22(24)25)10(2)21(20-9)7-6-13(23)18-19-15(26)17-12-5-3-4-11(16)8-12/h3-5,8H,6-7H2,1-2H3,(H,18,23)(H2,17,19,26).
What are the key properties of 1-(3-chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea?
1-(3-chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea has a molecular weight of 396.86 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea is sourced from PubChem (CID 999067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).