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

C12H11Cl2N5OS — CID 842815

IUPAC1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea
SMILESCn1cc(Cl)c(C(=O)NNC(=S)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C12H11Cl2N5OS/c1-19-6-9(14)10(18-19)11(20)16-17-12(21)15-8-4-2-3-7(13)5-8/h2-6H,1H3,(H,16,20)(H2,15,17,21)
InChIKeyVRDJGDHKJLAHNA-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.36
Rot. Bonds2

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

1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea (PubChem CID 842815) has the molecular formula C12H11Cl2N5OS and a molecular weight of 344.23 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea
PubChem CID842815
Molecular FormulaC12H11Cl2N5OS
Molecular Weight344.23 g/mol
Exact Mass343.01
IUPAC Name1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea
SMILESCn1cc(Cl)c(C(=O)NNC(=S)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C12H11Cl2N5OS/c1-19-6-9(14)10(18-19)11(20)16-17-12(21)15-8-4-2-3-7(13)5-8/h2-6H,1H3,(H,16,20)(H2,15,17,21)
InChIKeyVRDJGDHKJLAHNA-UHFFFAOYSA-N
XLogP2.36
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-(4-methylphenyl)hydrazinecarbothioamide
CID 842689
1-(3,5-Dichloro-phenyl)-3-(2-methyl-2H-pyrazole-3-carbonyl)-thiourea
CID 755207
2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 842656
2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-(4-methylphenyl)hydrazinecarbothioamide
CID 842822
2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-phenylhydrazinecarbothioamide
CID 842888
N-(3-chlorophenyl)-2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]hydrazinecarbothioamide
CID 842961
N-(3-chlorophenyl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 891989
4-chloro-N-(3-chlorophenyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 903329
N-(4-chlorophenyl)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]hydrazinecarbothioamide
CID 842692
2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-(3-methylphenyl)hydrazinecarbothioamide
CID 4413964
2-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-phenylhydrazinecarbothioamide
CID 1231738
3-N-(2-chlorophenyl)-1-N,1-N-dimethylpyrazole-1,3-dicarboxamide
CID 85998759

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea (CID 842815) is 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea is Cn1cc(Cl)c(C(=O)NNC(=S)Nc2cccc(Cl)c2)n1.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea?
The InChIKey is VRDJGDHKJLAHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N5OS/c1-19-6-9(14)10(18-19)11(20)16-17-12(21)15-8-4-2-3-7(13)5-8/h2-6H,1H3,(H,16,20)(H2,15,17,21).
What are the key properties of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea?
1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea has a molecular weight of 344.23 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 842815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).