N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide

C16H21FN2OS — CID 63210336

IUPACN-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NC(C(N)=S)C2CCCCC2)ccc1F
InChIInChI=1S/C16H21FN2OS/c1-10-9-12(7-8-13(10)17)16(20)19-14(15(18)21)11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3,(H2,18,21)(H,19,20)
InChIKeyVTXOAFAOHLUGSB-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.10
Rot. Bonds4

About N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide

N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide (PubChem CID 63210336) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide
PubChem CID63210336
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC NameN-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NC(C(N)=S)C2CCCCC2)ccc1F
InChIInChI=1S/C16H21FN2OS/c1-10-9-12(7-8-13(10)17)16(20)19-14(15(18)21)11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3,(H2,18,21)(H,19,20)
InChIKeyVTXOAFAOHLUGSB-UHFFFAOYSA-N
XLogP3.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.10
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

N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-bromobenzamide
CID 61124988
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2,5-dimethylbenzamide
CID 61122787
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide
CID 61123002
N-(2-amino-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide
CID 63767461
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide
CID 107938934
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide
CID 81499388
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-chloro-2-hydroxybenzamide
CID 61122009
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-hydroxy-4-methylbenzamide
CID 61122205
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-hydroxy-3-methylbenzamide
CID 61122011
2-[(4-amino-3-fluorobenzoyl)amino]-2-cyclohexylacetic acid
CID 63188445
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-5-methylfuran-2-carboxamide
CID 61123403
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)pyridine-3-carboxamide
CID 61123796

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide?
The IUPAC name of N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide (CID 63210336) is N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)NC(C(N)=S)C2CCCCC2)ccc1F.
What is the InChIKey of N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide?
The InChIKey is VTXOAFAOHLUGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-10-9-12(7-8-13(10)17)16(20)19-14(15(18)21)11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide?
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide has a molecular weight of 308.42 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 63210336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).