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

C11H12ClN5O2S — CID 842915

IUPAC1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
SMILESCn1cc(Cl)c(C(=O)NNC(=S)NCc2ccco2)n1
InChIInChI=1S/C11H12ClN5O2S/c1-17-6-8(12)9(16-17)10(18)14-15-11(20)13-5-7-3-2-4-19-7/h2-4,6H,5H2,1H3,(H,14,18)(H2,13,15,20)
InChIKeyOYOLDQNQHXCZGD-UHFFFAOYSA-N
MW313.77 g/mol
LogP0.98
Rot. Bonds3

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

1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 842915) has the molecular formula C11H12ClN5O2S and a molecular weight of 313.77 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
PubChem CID842915
Molecular FormulaC11H12ClN5O2S
Molecular Weight313.77 g/mol
Exact Mass313.04
IUPAC Name1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
SMILESCn1cc(Cl)c(C(=O)NNC(=S)NCc2ccco2)n1
InChIInChI=1S/C11H12ClN5O2S/c1-17-6-8(12)9(16-17)10(18)14-15-11(20)13-5-7-3-2-4-19-7/h2-4,6H,5H2,1H3,(H,14,18)(H2,13,15,20)
InChIKeyOYOLDQNQHXCZGD-UHFFFAOYSA-N
XLogP0.98
TPSA84.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
CID 842824
1,5-Dimethyl-1H-pyrazole-3-carboxylic acid 2-(((2-furanylmethyl)amino)thioxomethyl)hydrazide
CID 842829
3-(4-chloro-2,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 3556417
2-[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(2-furylmethyl)hydrazinecarbothioamide
CID 1298560
2-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(2-furylmethyl)hydrazinecarbothioamide
CID 9549680
3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 752864
1-[(4-Chloro-2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
CID 842959
4-chloro-N-(furan-2-ylmethyl)-2-methylpyrazole-3-carboxamide
CID 1220972
4-chloro-1-ethyl-N-(2-furylmethyl)-1H-pyrazole-5-carboxamide
CID 973644
1-Ethyl-4-({[(2-furylmethyl)amino]thioxomethyl}amino)pyrazole-5-carboxamide
CID 978242
1-[(2,5-Dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
CID 842967
N-(2-furylmethyl)-N'-[(1-methyl-1H-pyrazol-5-yl)carbonyl]thiourea
CID 1224898

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea (CID 842915) is 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea is Cn1cc(Cl)c(C(=O)NNC(=S)NCc2ccco2)n1.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is OYOLDQNQHXCZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2S/c1-17-6-8(12)9(16-17)10(18)14-15-11(20)13-5-7-3-2-4-19-7/h2-4,6H,5H2,1H3,(H,14,18)(H2,13,15,20).
What are the key properties of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 313.77 g/mol, XLogP of 0.98, 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-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 842915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).