1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea

C16H14ClN5O3S — CID 2209136

IUPAC1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NNC(=O)c3c(Cl)cnn3C)ccc12
InChIInChI=1S/C16H14ClN5O3S/c1-8-5-13(23)25-12-6-9(3-4-10(8)12)19-16(26)21-20-15(24)14-11(17)7-18-22(14)2/h3-7H,1-2H3,(H,20,24)(H2,19,21,26)
InChIKeyRDPJONPMRORBLD-UHFFFAOYSA-N
MW391.84 g/mol
LogP2.12
Rot. Bonds2

About 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea

1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 2209136) has the molecular formula C16H14ClN5O3S and a molecular weight of 391.84 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID2209136
Molecular FormulaC16H14ClN5O3S
Molecular Weight391.84 g/mol
Exact Mass391.05
IUPAC Name1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NNC(=O)c3c(Cl)cnn3C)ccc12
InChIInChI=1S/C16H14ClN5O3S/c1-8-5-13(23)25-12-6-9(3-4-10(8)12)19-16(26)21-20-15(24)14-11(17)7-18-22(14)2/h3-7H,1-2H3,(H,20,24)(H2,19,21,26)
InChIKeyRDPJONPMRORBLD-UHFFFAOYSA-N
XLogP2.12
TPSA101.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-3-carboxamide
CID 6469392
1-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1H-pyrazole-5-carboxamide
CID 6467183
4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4770292
4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide
CID 17026923
4-iodo-1-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1H-pyrazole-5-carboxamide
CID 4772643
1-ethyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1H-pyrazole-3-carboxamide
CID 17126689
1-[3-(4-Chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 17269183
1-[(2-Ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 17270333
1-(4-Methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 17284318
1-[(1,5-Dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 17298073
1-(4-methyl-2-oxochromen-7-yl)-3-(1H-pyrazol-5-ylmethyl)thiourea
CID 20172046
1-Methyl-4-[(4-methyl-2-oxochromen-7-yl)carbamothioylamino]pyrazole-5-carboxamide
CID 20173517

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 2209136) is 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea is Cc1cc(=O)oc2cc(NC(=S)NNC(=O)c3c(Cl)cnn3C)ccc12.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is RDPJONPMRORBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3S/c1-8-5-13(23)25-12-6-9(3-4-10(8)12)19-16(26)21-20-15(24)14-11(17)7-18-22(14)2/h3-7H,1-2H3,(H,20,24)(H2,19,21,26).
What are the key properties of 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea has a molecular weight of 391.84 g/mol, XLogP of 2.12, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 2209136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).