N-carbamothioyl-5,7-dimethyl-1H-indole-2-carboxamide

C12H13N3OS — CID 86594514

IUPACN-carbamothioyl-5,7-dimethyl-1H-indole-2-carboxamide
SMILESCc1cc(C)c2[nH]c(C(=O)NC(N)=S)cc2c1
InChIInChI=1S/C12H13N3OS/c1-6-3-7(2)10-8(4-6)5-9(14-10)11(16)15-12(13)17/h3-5,14H,1-2H3,(H3,13,15,16,17)
InChIKeyZZDJSNOKTMBOFO-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.76
Rot. Bonds1

About N-carbamothioyl-5,7-dimethyl-1H-indole-2-carboxamide

N-carbamothioyl-5,7-dimethyl-1H-indole-2-carboxamide (PubChem CID 86594514) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is N-carbamothioyl-5,7-dimethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamothioyl-5,7-dimethyl-1H-indole-2-carboxamide
PubChem CID86594514
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC NameN-carbamothioyl-5,7-dimethyl-1H-indole-2-carboxamide
SMILESCc1cc(C)c2[nH]c(C(=O)NC(N)=S)cc2c1
InChIInChI=1S/C12H13N3OS/c1-6-3-7(2)10-8(4-6)5-9(14-10)11(16)15-12(13)17/h3-5,14H,1-2H3,(H3,13,15,16,17)
InChIKeyZZDJSNOKTMBOFO-UHFFFAOYSA-N
XLogP1.76
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.76
H-Bond Donors ≤ 53
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-carbamothioyl-5,7-dimethyl-1H-indole-2-carboxamide?
The IUPAC name of N-carbamothioyl-5,7-dimethyl-1H-indole-2-carboxamide (CID 86594514) is N-carbamothioyl-5,7-dimethyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamothioyl-5,7-dimethyl-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamothioyl-5,7-dimethyl-1H-indole-2-carboxamide is Cc1cc(C)c2[nH]c(C(=O)NC(N)=S)cc2c1.
What is the InChIKey of N-carbamothioyl-5,7-dimethyl-1H-indole-2-carboxamide?
The InChIKey is ZZDJSNOKTMBOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-6-3-7(2)10-8(4-6)5-9(14-10)11(16)15-12(13)17/h3-5,14H,1-2H3,(H3,13,15,16,17).
What are the key properties of N-carbamothioyl-5,7-dimethyl-1H-indole-2-carboxamide?
N-carbamothioyl-5,7-dimethyl-1H-indole-2-carboxamide has a molecular weight of 247.32 g/mol, XLogP of 1.76, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamothioyl-5,7-dimethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 86594514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).