1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea

C14H16ClN5O2S — CID 996925

IUPAC1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NNC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C14H16ClN5O2S/c1-8-11(15)12(20(2)19-8)13(21)17-18-14(23)16-9-6-4-5-7-10(9)22-3/h4-7H,1-3H3,(H,17,21)(H2,16,18,23)
InChIKeyHKJMSUBZFRZPAG-UHFFFAOYSA-N
MW353.84 g/mol
LogP2.02
Rot. Bonds3

About 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea

1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea (PubChem CID 996925) has the molecular formula C14H16ClN5O2S and a molecular weight of 353.84 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea
PubChem CID996925
Molecular FormulaC14H16ClN5O2S
Molecular Weight353.84 g/mol
Exact Mass353.07
IUPAC Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NNC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C14H16ClN5O2S/c1-8-11(15)12(20(2)19-8)13(21)17-18-14(23)16-9-6-4-5-7-10(9)22-3/h4-7H,1-3H3,(H,17,21)(H2,16,18,23)
InChIKeyHKJMSUBZFRZPAG-UHFFFAOYSA-N
XLogP2.02
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.84
LogP ≤ 52.02
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-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea (CID 996925) is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NNC(=O)c1c(Cl)c(C)nn1C.
What is the InChIKey of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea?
The InChIKey is HKJMSUBZFRZPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2S/c1-8-11(15)12(20(2)19-8)13(21)17-18-14(23)16-9-6-4-5-7-10(9)22-3/h4-7H,1-3H3,(H,17,21)(H2,16,18,23).
What are the key properties of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea?
1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea has a molecular weight of 353.84 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 996925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).