4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide

C13H18FN3S — CID 62979755

IUPAC4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide
SMILESCN(CCNc1ccc(C(N)=S)cc1F)C1CC1
InChIInChI=1S/C13H18FN3S/c1-17(10-3-4-10)7-6-16-12-5-2-9(13(15)18)8-11(12)14/h2,5,8,10,16H,3-4,6-7H2,1H3,(H2,15,18)
InChIKeyRYFAKQFTOFEVCC-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.97
Rot. Bonds6

About 4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide

4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide (PubChem CID 62979755) has the molecular formula C13H18FN3S and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide
PubChem CID62979755
Molecular FormulaC13H18FN3S
Molecular Weight267.37 g/mol
Exact Mass267.12
IUPAC Name4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide
SMILESCN(CCNc1ccc(C(N)=S)cc1F)C1CC1
InChIInChI=1S/C13H18FN3S/c1-17(10-3-4-10)7-6-16-12-5-2-9(13(15)18)8-11(12)14/h2,5,8,10,16H,3-4,6-7H2,1H3,(H2,15,18)
InChIKeyRYFAKQFTOFEVCC-UHFFFAOYSA-N
XLogP1.97
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-cyclopropyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-N'-methylethane-1,2-diamine
CID 103911705
2-[2-[cyclopropyl(methyl)amino]ethylamino]pyridine-4-carbothioamide
CID 62979400
3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83121325
3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
3-amino-4-[2-[cyclopropyl(methyl)amino]ethylamino]benzamide
CID 62976085
4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide
CID 83121698
3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide
CID 113287511
4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide
CID 43657729
2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid
CID 62978741
4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide
CID 62615080
1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259201
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682

Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide (CID 62979755) is 4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide is CN(CCNc1ccc(C(N)=S)cc1F)C1CC1.
What is the InChIKey of 4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide?
The InChIKey is RYFAKQFTOFEVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3S/c1-17(10-3-4-10)7-6-16-12-5-2-9(13(15)18)8-11(12)14/h2,5,8,10,16H,3-4,6-7H2,1H3,(H2,15,18).
What are the key properties of 4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide?
4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide has a molecular weight of 267.37 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 62979755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).