1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea

C13H14ClN5O2S — CID 842837

IUPAC1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NNC(=O)c1nn(C)cc1Cl
InChIInChI=1S/C13H14ClN5O2S/c1-19-7-8(14)11(18-19)12(20)16-17-13(22)15-9-5-3-4-6-10(9)21-2/h3-7H,1-2H3,(H,16,20)(H2,15,17,22)
InChIKeyQOKYHCXGRKOKHE-UHFFFAOYSA-N
MW339.81 g/mol
LogP1.71
Rot. Bonds3

About 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea

1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea (PubChem CID 842837) has the molecular formula C13H14ClN5O2S and a molecular weight of 339.81 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea
PubChem CID842837
Molecular FormulaC13H14ClN5O2S
Molecular Weight339.81 g/mol
Exact Mass339.06
IUPAC Name1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NNC(=O)c1nn(C)cc1Cl
InChIInChI=1S/C13H14ClN5O2S/c1-19-7-8(14)11(18-19)12(20)16-17-13(22)15-9-5-3-4-6-10(9)21-2/h3-7H,1-2H3,(H,16,20)(H2,15,17,22)
InChIKeyQOKYHCXGRKOKHE-UHFFFAOYSA-N
XLogP1.71
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', '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-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea (CID 842837) is 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NNC(=O)c1nn(C)cc1Cl.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea?
The InChIKey is QOKYHCXGRKOKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2S/c1-19-7-8(14)11(18-19)12(20)16-17-13(22)15-9-5-3-4-6-10(9)21-2/h3-7H,1-2H3,(H,16,20)(H2,15,17,22).
What are the key properties of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea?
1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea has a molecular weight of 339.81 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 842837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).