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

C12H15N5O2S — CID 842967

IUPAC1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
SMILESCc1cc(C(=O)NNC(=S)NCc2ccco2)n(C)n1
InChIInChI=1S/C12H15N5O2S/c1-8-6-10(17(2)16-8)11(18)14-15-12(20)13-7-9-4-3-5-19-9/h3-6H,7H2,1-2H3,(H,14,18)(H2,13,15,20)
InChIKeyGQCODQSIVHQAOT-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.63
Rot. Bonds3

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

1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 842967) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
PubChem CID842967
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
SMILESCc1cc(C(=O)NNC(=S)NCc2ccco2)n(C)n1
InChIInChI=1S/C12H15N5O2S/c1-8-6-10(17(2)16-8)11(18)14-15-12(20)13-7-9-4-3-5-19-9/h3-6H,7H2,1-2H3,(H,14,18)(H2,13,15,20)
InChIKeyGQCODQSIVHQAOT-UHFFFAOYSA-N
XLogP0.63
TPSA84.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.63
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

N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]furan-2-carboxamide
CID 6499777
1-[(2,5-Dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea
CID 842640
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
5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol
CID 997053
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
N-(furan-2-ylmethyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 742286
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea (CID 842967) is 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea is Cc1cc(C(=O)NNC(=S)NCc2ccco2)n(C)n1.
What is the InChIKey of 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is GQCODQSIVHQAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-8-6-10(17(2)16-8)11(18)14-15-12(20)13-7-9-4-3-5-19-9/h3-6H,7H2,1-2H3,(H,14,18)(H2,13,15,20).
What are the key properties of 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 293.35 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 842967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).