1-cyclopropyl-3-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]thiourea

C9H11F2N5OS — CID 4769345

IUPAC1-cyclopropyl-3-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)NC1CC1)c1ccnn1C(F)F
InChIInChI=1S/C9H11F2N5OS/c10-8(11)16-6(3-4-12-16)7(17)14-15-9(18)13-5-1-2-5/h3-5,8H,1-2H2,(H,14,17)(H2,13,15,18)
InChIKeyYMIKBRSKQIYXFQ-UHFFFAOYSA-N
MW275.28 g/mol
LogP0.55
Rot. Bonds3

About 1-cyclopropyl-3-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]thiourea

1-cyclopropyl-3-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]thiourea (PubChem CID 4769345) has the molecular formula C9H11F2N5OS and a molecular weight of 275.28 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]thiourea
PubChem CID4769345
Molecular FormulaC9H11F2N5OS
Molecular Weight275.28 g/mol
Exact Mass275.07
IUPAC Name1-cyclopropyl-3-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)NC1CC1)c1ccnn1C(F)F
InChIInChI=1S/C9H11F2N5OS/c10-8(11)16-6(3-4-12-16)7(17)14-15-9(18)13-5-1-2-5/h3-5,8H,1-2H2,(H,14,17)(H2,13,15,18)
InChIKeyYMIKBRSKQIYXFQ-UHFFFAOYSA-N
XLogP0.55
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-Ethyl-3-[[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea
CID 4085151
1-Ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea
CID 4306818
N-cyclopropyl-2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}hydrazinecarbothioamide
CID 4770056
2-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-N-(1,3-dimethyl-1H-pyrazol-4-yl)hydrazinecarbothioamide
CID 4862658
1-(difluoromethyl)-1H-pyrazole-5-carbohydrazide
CID 7017058
N-cyclopropyl-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506757
1-(Trifluoromethyl)-1H-pyrazole-5-carbohydrazide
CID 146013346
1-Cyclopropyl-1H-pyrazole-5-carboxylic acid hydrazide
CID 83386473
2-[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-cyclopropylhydrazinecarbothioamide
CID 4769340
2-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-cyclopropylhydrazinecarbothioamide
CID 4769445
N-cyclopropyl-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]hydrazinecarbothioamide
CID 4769964
N-cyclopropyl-2-[(1-methyl-1H-pyrazol-3-yl)carbonyl]hydrazinecarbothioamide
CID 4770091

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]thiourea?
The IUPAC name of 1-cyclopropyl-3-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]thiourea (CID 4769345) is 1-cyclopropyl-3-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]thiourea is O=C(NNC(=S)NC1CC1)c1ccnn1C(F)F.
What is the InChIKey of 1-cyclopropyl-3-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]thiourea?
The InChIKey is YMIKBRSKQIYXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N5OS/c10-8(11)16-6(3-4-12-16)7(17)14-15-9(18)13-5-1-2-5/h3-5,8H,1-2H2,(H,14,17)(H2,13,15,18).
What are the key properties of 1-cyclopropyl-3-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]thiourea?
1-cyclopropyl-3-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]thiourea has a molecular weight of 275.28 g/mol, XLogP of 0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]thiourea is sourced from PubChem (CID 4769345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).