N-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C12H16N2OS2 — CID 61121079

IUPACN-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCCC(NC(=O)c1cc2c(s1)CCC2)C(N)=S
InChIInChI=1S/C12H16N2OS2/c1-2-8(11(13)16)14-12(15)10-6-7-4-3-5-9(7)17-10/h6,8H,2-5H2,1H3,(H2,13,16)(H,14,15)
InChIKeyKSMVEOKUWVGQLJ-UHFFFAOYSA-N
MW268.41 g/mol
LogP2.03
Rot. Bonds4

About N-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 61121079) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID61121079
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC NameN-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCCC(NC(=O)c1cc2c(s1)CCC2)C(N)=S
InChIInChI=1S/C12H16N2OS2/c1-2-8(11(13)16)14-12(15)10-6-7-4-3-5-9(7)17-10/h6,8H,2-5H2,1H3,(H2,13,16)(H,14,15)
InChIKeyKSMVEOKUWVGQLJ-UHFFFAOYSA-N
XLogP2.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-sulfanylidenebutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261986
N-(1-amino-1-sulfanylidenepentan-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 62652167
2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 43630338
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 62665934
N-butan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60629228
N-(3-oxopentan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 64991578
N-[(2R)-1-aminopropan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 104872897
N-(1-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390395
N'-propanoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684415
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
N-(2-ethylbutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 113232032
N-(1-bromopropan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114310501

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 61121079) is N-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is CCC(NC(=O)c1cc2c(s1)CCC2)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is KSMVEOKUWVGQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-2-8(11(13)16)14-12(15)10-6-7-4-3-5-9(7)17-10/h6,8H,2-5H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of N-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 268.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 61121079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).