4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide

C14H18F2N2S — CID 107935357

IUPAC4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide
SMILESCCN(CC1CCC1)c1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C14H18F2N2S/c1-2-18(8-9-4-3-5-9)11-7-6-10(14(17)19)12(15)13(11)16/h6-7,9H,2-5,8H2,1H3,(H2,17,19)
InChIKeyNJSPLFGWBOVCIC-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.23
Rot. Bonds5

About 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide

4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide (PubChem CID 107935357) has the molecular formula C14H18F2N2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide
PubChem CID107935357
Molecular FormulaC14H18F2N2S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide
SMILESCCN(CC1CCC1)c1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C14H18F2N2S/c1-2-18(8-9-4-3-5-9)11-7-6-10(14(17)19)12(15)13(11)16/h6-7,9H,2-5,8H2,1H3,(H2,17,19)
InChIKeyNJSPLFGWBOVCIC-UHFFFAOYSA-N
XLogP3.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.23
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

2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
CID 107398803
4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934512
4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile
CID 107934283
4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935277
4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934654
4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
CID 107398830
4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934411
4-[cyclobutylmethyl(ethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 107398799
3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide
CID 114288566
2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide
CID 63954578
4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide
CID 114017810
2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide
CID 107934762

Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide (CID 107935357) is 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide is CCN(CC1CCC1)c1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide?
The InChIKey is NJSPLFGWBOVCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2S/c1-2-18(8-9-4-3-5-9)11-7-6-10(14(17)19)12(15)13(11)16/h6-7,9H,2-5,8H2,1H3,(H2,17,19).
What are the key properties of 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide?
4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide has a molecular weight of 284.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107935357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).