3-(6-carbamothioylindol-1-yl)propanamide

C12H13N3OS — CID 107917374

IUPAC3-(6-carbamothioylindol-1-yl)propanamide
SMILESNC(=O)CCn1ccc2ccc(C(N)=S)cc21
InChIInChI=1S/C12H13N3OS/c13-11(16)4-6-15-5-3-8-1-2-9(12(14)17)7-10(8)15/h1-3,5,7H,4,6H2,(H2,13,16)(H2,14,17)
InChIKeyBAJQRPZNAJETRD-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.15
Rot. Bonds4

About 3-(6-carbamothioylindol-1-yl)propanamide

3-(6-carbamothioylindol-1-yl)propanamide (PubChem CID 107917374) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(6-carbamothioylindol-1-yl)propanamide.

Molecular Properties

Compound Name3-(6-carbamothioylindol-1-yl)propanamide
PubChem CID107917374
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name3-(6-carbamothioylindol-1-yl)propanamide
SMILESNC(=O)CCn1ccc2ccc(C(N)=S)cc21
InChIInChI=1S/C12H13N3OS/c13-11(16)4-6-15-5-3-8-1-2-9(12(14)17)7-10(8)15/h1-3,5,7H,4,6H2,(H2,13,16)(H2,14,17)
InChIKeyBAJQRPZNAJETRD-UHFFFAOYSA-N
XLogP1.15
TPSA74.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(6-carbamothioylindol-1-yl)propanamide?
The IUPAC name of 3-(6-carbamothioylindol-1-yl)propanamide (CID 107917374) is 3-(6-carbamothioylindol-1-yl)propanamide.
What is the SMILES notation for 3-(6-carbamothioylindol-1-yl)propanamide?
The canonical SMILES for 3-(6-carbamothioylindol-1-yl)propanamide is NC(=O)CCn1ccc2ccc(C(N)=S)cc21.
What is the InChIKey of 3-(6-carbamothioylindol-1-yl)propanamide?
The InChIKey is BAJQRPZNAJETRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c13-11(16)4-6-15-5-3-8-1-2-9(12(14)17)7-10(8)15/h1-3,5,7H,4,6H2,(H2,13,16)(H2,14,17).
What are the key properties of 3-(6-carbamothioylindol-1-yl)propanamide?
3-(6-carbamothioylindol-1-yl)propanamide has a molecular weight of 247.32 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-carbamothioylindol-1-yl)propanamide is sourced from PubChem (CID 107917374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).