N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide

C15H18N2OS2 — CID 79211884

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESNC(=S)CCN(C(=O)C1CSc2ccccc21)C1CC1
InChIInChI=1S/C15H18N2OS2/c16-14(19)7-8-17(10-5-6-10)15(18)12-9-20-13-4-2-1-3-11(12)13/h1-4,10,12H,5-9H2,(H2,16,19)
InChIKeyRNSICRXBVQXIOK-UHFFFAOYSA-N
MW306.46 g/mol
LogP2.54
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 79211884) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID79211884
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESNC(=S)CCN(C(=O)C1CSc2ccccc21)C1CC1
InChIInChI=1S/C15H18N2OS2/c16-14(19)7-8-17(10-5-6-10)15(18)12-9-20-13-4-2-1-3-11(12)13/h1-4,10,12H,5-9H2,(H2,16,19)
InChIKeyRNSICRXBVQXIOK-UHFFFAOYSA-N
XLogP2.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211877
N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79212817
N,N-bis(2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79214145
2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid
CID 79213652
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-phenylpropanamide
CID 54996606
1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea
CID 54996612
cyclopropyl(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 105107396
N-methyl-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213245
1-(3-amino-3-sulfanylidenepropyl)-3-benzyl-1-cyclopropylurea
CID 107653524
N-(2-aminophenyl)-N-methyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213509

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 79211884) is N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide is NC(=S)CCN(C(=O)C1CSc2ccccc21)C1CC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is RNSICRXBVQXIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c16-14(19)7-8-17(10-5-6-10)15(18)12-9-20-13-4-2-1-3-11(12)13/h1-4,10,12H,5-9H2,(H2,16,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 306.46 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 79211884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).