N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide

C13H14Cl2N2OS — CID 54996849

IUPACN-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide
SMILESNC(=S)CCN(C(=O)c1cc(Cl)cc(Cl)c1)C1CC1
InChIInChI=1S/C13H14Cl2N2OS/c14-9-5-8(6-10(15)7-9)13(18)17(11-1-2-11)4-3-12(16)19/h5-7,11H,1-4H2,(H2,16,19)
InChIKeyZQONMMRGBHUUOJ-UHFFFAOYSA-N
MW317.24 g/mol
LogP3.27
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide (PubChem CID 54996849) has the molecular formula C13H14Cl2N2OS and a molecular weight of 317.24 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide
PubChem CID54996849
Molecular FormulaC13H14Cl2N2OS
Molecular Weight317.24 g/mol
Exact Mass316.02
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide
SMILESNC(=S)CCN(C(=O)c1cc(Cl)cc(Cl)c1)C1CC1
InChIInChI=1S/C13H14Cl2N2OS/c14-9-5-8(6-10(15)7-9)13(18)17(11-1-2-11)4-3-12(16)19/h5-7,11H,1-4H2,(H2,16,19)
InChIKeyZQONMMRGBHUUOJ-UHFFFAOYSA-N
XLogP3.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 53.27
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

N-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide
CID 81294852
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
3,5-dichloro-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 63391832
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-5-fluoropyridine-3-carboxamide
CID 104785864
N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide
CID 82771439
3,5-dichloro-N-(2-chloroethyl)-N-cyclohexylbenzamide
CID 63391653
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide
CID 81472167
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide
CID 65099020
N-(2-bromoethyl)-3,5-dichloro-N-cyclohexylbenzamide
CID 80658625
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide
CID 82103884
N-(3-amino-3-sulfanylidenepropyl)-N-cyclohexyl-4-methylbenzamide
CID 82103913

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide (CID 54996849) is N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide is NC(=S)CCN(C(=O)c1cc(Cl)cc(Cl)c1)C1CC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide?
The InChIKey is ZQONMMRGBHUUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2OS/c14-9-5-8(6-10(15)7-9)13(18)17(11-1-2-11)4-3-12(16)19/h5-7,11H,1-4H2,(H2,16,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide has a molecular weight of 317.24 g/mol, XLogP of 3.27, 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)-3,5-dichloro-N-cyclopropylbenzamide is sourced from PubChem (CID 54996849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).