1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide

C12H13FN2OS — CID 80592729

IUPAC1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C12H13FN2OS/c13-9-3-1-8(2-4-9)7-15-11(16)12(5-6-12)10(14)17/h1-4H,5-7H2,(H2,14,17)(H,15,16)
InChIKeyVBBBZIIQINBWNE-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.51
Rot. Bonds4

About 1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide

1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide (PubChem CID 80592729) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
PubChem CID80592729
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C12H13FN2OS/c13-9-3-1-8(2-4-9)7-15-11(16)12(5-6-12)10(14)17/h1-4H,5-7H2,(H2,14,17)(H,15,16)
InChIKeyVBBBZIIQINBWNE-UHFFFAOYSA-N
XLogP1.51
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopentane-1-carboxamide
CID 55037907
1-carbamothioyl-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592746
ethyl 1-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 44541628
N-[(4-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919837
1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097119
1-N'-tert-butyl-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975813
1-N'-[(4-fluorophenyl)methyl]-1-N-prop-2-enylcyclopropane-1,1-dicarboxamide
CID 108970806
4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide
CID 62539440
1-(aminomethyl)-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80587002
1-N'-(2,6-dichlorophenyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975902
1-N-[(4-fluorophenyl)methyl]-1-N'-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975053
3-[(4-fluorophenyl)methylcarbamoyl]oxetane-3-carboxylic acid
CID 115184975

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide (CID 80592729) is 1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide is NC(=S)C1(C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide?
The InChIKey is VBBBZIIQINBWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c13-9-3-1-8(2-4-9)7-15-11(16)12(5-6-12)10(14)17/h1-4H,5-7H2,(H2,14,17)(H,15,16).
What are the key properties of 1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide?
1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide has a molecular weight of 252.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80592729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).