1-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea

C11H13F2N7OS — CID 4862658

IUPAC1-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)cc1NC(=S)NNC(=O)c1ccnn1C(F)F
InChIInChI=1S/C11H13F2N7OS/c1-6-7(5-19(2)18-6)15-11(22)17-16-9(21)8-3-4-14-20(8)10(12)13/h3-5,10H,1-2H3,(H,16,21)(H2,15,17,22)
InChIKeyNNNRSLHNYUDAKV-UHFFFAOYSA-N
MW329.34 g/mol
LogP0.95
Rot. Bonds3

About 1-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea

1-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea (PubChem CID 4862658) has the molecular formula C11H13F2N7OS and a molecular weight of 329.34 g/mol. Its IUPAC name is 1-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea
PubChem CID4862658
Molecular FormulaC11H13F2N7OS
Molecular Weight329.34 g/mol
Exact Mass329.09
IUPAC Name1-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)cc1NC(=S)NNC(=O)c1ccnn1C(F)F
InChIInChI=1S/C11H13F2N7OS/c1-6-7(5-19(2)18-6)15-11(22)17-16-9(21)8-3-4-14-20(8)10(12)13/h3-5,10H,1-2H3,(H,16,21)(H2,15,17,22)
InChIKeyNNNRSLHNYUDAKV-UHFFFAOYSA-N
XLogP0.95
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea (CID 4862658) is 1-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea is Cc1nn(C)cc1NC(=S)NNC(=O)c1ccnn1C(F)F.
What is the InChIKey of 1-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The InChIKey is NNNRSLHNYUDAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N7OS/c1-6-7(5-19(2)18-6)15-11(22)17-16-9(21)8-3-4-14-20(8)10(12)13/h3-5,10H,1-2H3,(H,16,21)(H2,15,17,22).
What are the key properties of 1-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea?
1-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea has a molecular weight of 329.34 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 4862658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).