4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide

C15H20F2N2S — CID 81286544

IUPAC4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESCN(c1c(F)cc(C(N)=S)cc1F)C1CCCCCC1
InChIInChI=1S/C15H20F2N2S/c1-19(11-6-4-2-3-5-7-11)14-12(16)8-10(15(18)20)9-13(14)17/h8-9,11H,2-7H2,1H3,(H2,18,20)
InChIKeyNJQBJJOOQWOWGB-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.76
Rot. Bonds3

About 4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide

4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide (PubChem CID 81286544) has the molecular formula C15H20F2N2S and a molecular weight of 298.40 g/mol. Its IUPAC name is 4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
PubChem CID81286544
Molecular FormulaC15H20F2N2S
Molecular Weight298.40 g/mol
Exact Mass298.13
IUPAC Name4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESCN(c1c(F)cc(C(N)=S)cc1F)C1CCCCCC1
InChIInChI=1S/C15H20F2N2S/c1-19(11-6-4-2-3-5-7-11)14-12(16)8-10(15(18)20)9-13(14)17/h8-9,11H,2-7H2,1H3,(H2,18,20)
InChIKeyNJQBJJOOQWOWGB-UHFFFAOYSA-N
XLogP3.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.76
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

4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286824
4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286738
4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286737
N-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine
CID 63540066
N-[4-(2-aminopropyl)-2,6-difluorophenyl]-N-methylcycloheptanamine
CID 63785833
4-[cyclobutylmethyl(ethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 107398799
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286537
4-(bromomethyl)-N-cyclopentyl-2,6-difluoro-N-methylaniline
CID 107079915
4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide
CID 81286677
6-[cyclopentyl(methyl)amino]pyridine-3-carbothioamide
CID 43267331
4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934411
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide
CID 115559950

Frequently Asked Questions

What is the IUPAC name of 4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide (CID 81286544) is 4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide is CN(c1c(F)cc(C(N)=S)cc1F)C1CCCCCC1.
What is the InChIKey of 4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide?
The InChIKey is NJQBJJOOQWOWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2S/c1-19(11-6-4-2-3-5-7-11)14-12(16)8-10(15(18)20)9-13(14)17/h8-9,11H,2-7H2,1H3,(H2,18,20).
What are the key properties of 4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide?
4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide has a molecular weight of 298.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).