N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide

C12H14ClFN2OS — CID 107987793

IUPACN-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide
SMILESCCC(CC(N)=S)NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClFN2OS/c1-2-8(6-11(15)18)16-12(17)7-3-4-9(13)10(14)5-7/h3-5,8H,2,6H2,1H3,(H2,15,18)(H,16,17)
InChIKeyDDPVYDQSVCBJNG-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.66
Rot. Bonds5

About N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide

N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide (PubChem CID 107987793) has the molecular formula C12H14ClFN2OS and a molecular weight of 288.78 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide
PubChem CID107987793
Molecular FormulaC12H14ClFN2OS
Molecular Weight288.78 g/mol
Exact Mass288.05
IUPAC NameN-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide
SMILESCCC(CC(N)=S)NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClFN2OS/c1-2-8(6-11(15)18)16-12(17)7-3-4-9(13)10(14)5-7/h3-5,8H,2,6H2,1H3,(H2,15,18)(H,16,17)
InChIKeyDDPVYDQSVCBJNG-UHFFFAOYSA-N
XLogP2.66
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.66
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-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide
CID 107994226
3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid
CID 106703685
N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide
CID 76947874
(2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 107998151
N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide
CID 114294264
3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid
CID 114025747
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide
CID 102883156
N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide
CID 114024478
3,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920331
N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide
CID 76977862
N-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide
CID 107688701
N-(2-bromobutyl)-4-chloro-3-fluorobenzamide
CID 107994206

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide (CID 107987793) is N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide is CCC(CC(N)=S)NC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide?
The InChIKey is DDPVYDQSVCBJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2OS/c1-2-8(6-11(15)18)16-12(17)7-3-4-9(13)10(14)5-7/h3-5,8H,2,6H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide?
N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide has a molecular weight of 288.78 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide is sourced from PubChem (CID 107987793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).