N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide

C16H22N2OS — CID 82103884

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCC(N)=S)C2CCCC2)cc1
InChIInChI=1S/C16H22N2OS/c1-12-6-8-13(9-7-12)16(19)18(11-10-15(17)20)14-4-2-3-5-14/h6-9,14H,2-5,10-11H2,1H3,(H2,17,20)
InChIKeyFMHJGWISGWYIEU-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.06
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide (PubChem CID 82103884) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide
PubChem CID82103884
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCC(N)=S)C2CCCC2)cc1
InChIInChI=1S/C16H22N2OS/c1-12-6-8-13(9-7-12)16(19)18(11-10-15(17)20)14-4-2-3-5-14/h6-9,14H,2-5,10-11H2,1H3,(H2,17,20)
InChIKeyFMHJGWISGWYIEU-UHFFFAOYSA-N
XLogP3.06
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide (CID 82103884) is N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide is Cc1ccc(C(=O)N(CCC(N)=S)C2CCCC2)cc1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide?
The InChIKey is FMHJGWISGWYIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-12-6-8-13(9-7-12)16(19)18(11-10-15(17)20)14-4-2-3-5-14/h6-9,14H,2-5,10-11H2,1H3,(H2,17,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide has a molecular weight of 290.43 g/mol, XLogP of 3.06, 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)-N-cyclopentyl-4-methylbenzamide is sourced from PubChem (CID 82103884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).