4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide

C14H17FN2S — CID 113295925

IUPAC4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N(CC2CC2)C2CC2)cc1F
InChIInChI=1S/C14H17FN2S/c15-13-7-11(5-6-12(13)14(16)18)17(10-3-4-10)8-9-1-2-9/h5-7,9-10H,1-4,8H2,(H2,16,18)
InChIKeySPYHBHPWRXSTBP-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.84
Rot. Bonds5

About 4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide

4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide (PubChem CID 113295925) has the molecular formula C14H17FN2S and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide
PubChem CID113295925
Molecular FormulaC14H17FN2S
Molecular Weight264.37 g/mol
Exact Mass264.11
IUPAC Name4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N(CC2CC2)C2CC2)cc1F
InChIInChI=1S/C14H17FN2S/c15-13-7-11(5-6-12(13)14(16)18)17(10-3-4-10)8-9-1-2-9/h5-7,9-10H,1-4,8H2,(H2,16,18)
InChIKeySPYHBHPWRXSTBP-UHFFFAOYSA-N
XLogP2.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide
CID 64521354
2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide
CID 107929043
2-amino-5-[cyclopropyl(cyclopropylmethyl)amino]benzoic acid
CID 64520831
4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid
CID 115485485
2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide
CID 63954578
5-[cyclopropyl(cyclopropylmethyl)sulfamoyl]-2-fluorobenzenecarbothioamide
CID 64521555
4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61443340
4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide
CID 115367915
4-amino-2-fluorobenzenecarbothioamide
CID 91875250
2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 113295802
2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 113295825
2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107278171

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide (CID 113295925) is 4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide is NC(=S)c1ccc(N(CC2CC2)C2CC2)cc1F.
What is the InChIKey of 4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide?
The InChIKey is SPYHBHPWRXSTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2S/c15-13-7-11(5-6-12(13)14(16)18)17(10-3-4-10)8-9-1-2-9/h5-7,9-10H,1-4,8H2,(H2,16,18).
What are the key properties of 4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide?
4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide has a molecular weight of 264.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 113295925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).