N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide

C13H13ClF2N2OS — CID 82771439

IUPACN-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide
SMILESNC(=S)CCN(C(=O)c1cc(F)c(Cl)cc1F)C1CC1
InChIInChI=1S/C13H13ClF2N2OS/c14-9-6-10(15)8(5-11(9)16)13(19)18(7-1-2-7)4-3-12(17)20/h5-7H,1-4H2,(H2,17,20)
InChIKeyJSNDSIVBVRBJBW-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.90
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide

N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide (PubChem CID 82771439) has the molecular formula C13H13ClF2N2OS and a molecular weight of 318.78 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide
PubChem CID82771439
Molecular FormulaC13H13ClF2N2OS
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide
SMILESNC(=S)CCN(C(=O)c1cc(F)c(Cl)cc1F)C1CC1
InChIInChI=1S/C13H13ClF2N2OS/c14-9-6-10(15)8(5-11(9)16)13(19)18(7-1-2-7)4-3-12(17)20/h5-7H,1-4H2,(H2,17,20)
InChIKeyJSNDSIVBVRBJBW-UHFFFAOYSA-N
XLogP2.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide
CID 102872799
N-(3-amino-3-sulfanylidenepropyl)-2,5-dichloro-N-cyclopropylthiophene-3-carboxamide
CID 107961735
N-(3-amino-3-sulfanylidenepropyl)-2-bromo-4-chloro-N-cyclopropylbenzamide
CID 107987768
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide
CID 65099020
N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide
CID 54996849
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide
CID 64949112
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide
CID 81294852
4-chloro-N-(cyanomethyl)-N-cyclopentyl-2,5-difluorobenzamide
CID 82771438
N-(azetidin-3-yl)-4-chloro-N-ethyl-2,5-difluorobenzamide
CID 82771645
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-5-fluoropyridine-3-carboxamide
CID 104785864
3-[(3-chloro-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 103038003
2-chloro-5-[cyclopropyl(propyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
CID 65371090

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide (CID 82771439) is N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide is NC(=S)CCN(C(=O)c1cc(F)c(Cl)cc1F)C1CC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide?
The InChIKey is JSNDSIVBVRBJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2OS/c14-9-6-10(15)8(5-11(9)16)13(19)18(7-1-2-7)4-3-12(17)20/h5-7H,1-4H2,(H2,17,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide?
N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide has a molecular weight of 318.78 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide is sourced from PubChem (CID 82771439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).