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

C12H14ClN5O2S — CID 842959

IUPAC1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)NCc2ccco2)c1Cl
InChIInChI=1S/C12H14ClN5O2S/c1-7-9(13)10(18(2)17-7)11(19)15-16-12(21)14-6-8-4-3-5-20-8/h3-5H,6H2,1-2H3,(H,15,19)(H2,14,16,21)
InChIKeyXYQASVCWUZSMSK-UHFFFAOYSA-N
MW327.80 g/mol
LogP1.28
Rot. Bonds3

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

1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 842959) has the molecular formula C12H14ClN5O2S and a molecular weight of 327.80 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
PubChem CID842959
Molecular FormulaC12H14ClN5O2S
Molecular Weight327.80 g/mol
Exact Mass327.06
IUPAC Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)NCc2ccco2)c1Cl
InChIInChI=1S/C12H14ClN5O2S/c1-7-9(13)10(18(2)17-7)11(19)15-16-12(21)14-6-8-4-3-5-20-8/h3-5H,6H2,1-2H3,(H,15,19)(H2,14,16,21)
InChIKeyXYQASVCWUZSMSK-UHFFFAOYSA-N
XLogP1.28
TPSA84.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 51.28
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
1-[(4-Chloro-1-methylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
CID 842915
3-(4-chloro-2,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 3556417
3-(2,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 5069474
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
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(2-furylmethyl)acetamide
CID 2871628
3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 752864
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol
CID 4181893
4,5-dichloro-1-ethyl-N-(2-furylmethyl)-1H-pyrazole-3-carboxamide
CID 823288
4-chloro-N-(furan-2-ylmethyl)-2-methylpyrazole-3-carboxamide
CID 1220972

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea (CID 842959) is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea is Cc1nn(C)c(C(=O)NNC(=S)NCc2ccco2)c1Cl.
What is the InChIKey of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is XYQASVCWUZSMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2S/c1-7-9(13)10(18(2)17-7)11(19)15-16-12(21)14-6-8-4-3-5-20-8/h3-5H,6H2,1-2H3,(H,15,19)(H2,14,16,21).
What are the key properties of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 327.80 g/mol, XLogP of 1.28, 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-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 842959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).