2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide

C13H27N3OS — CID 114139141

IUPAC2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
SMILESCC(C)C(C(=O)NCCCN(C)C(C)C)C(N)=S
InChIInChI=1S/C13H27N3OS/c1-9(2)11(12(14)18)13(17)15-7-6-8-16(5)10(3)4/h9-11H,6-8H2,1-5H3,(H2,14,18)(H,15,17)
InChIKeyZHOQAQUKLRRAAQ-UHFFFAOYSA-N
MW273.45 g/mol
LogP1.39
Rot. Bonds8

About 2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide

2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide (PubChem CID 114139141) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide.

Molecular Properties

Compound Name2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
PubChem CID114139141
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
SMILESCC(C)C(C(=O)NCCCN(C)C(C)C)C(N)=S
InChIInChI=1S/C13H27N3OS/c1-9(2)11(12(14)18)13(17)15-7-6-8-16(5)10(3)4/h9-11H,6-8H2,1-5H3,(H2,14,18)(H,15,17)
InChIKeyZHOQAQUKLRRAAQ-UHFFFAOYSA-N
XLogP1.39
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047587
N'-(2-amino-2-sulfanylideneethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]oxamide
CID 114139140
(2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 114140545
2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide
CID 107815236
3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide
CID 106040675
2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide
CID 115519819
2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide
CID 55139681
2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 106047623
2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 106035423
2-cyano-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 106034255
2-carbamothioyl-3-methyl-N-(3-methyl-2-propan-2-ylbutyl)butanamide
CID 102906212
2-amino-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047758

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide?
The IUPAC name of 2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide (CID 114139141) is 2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide.
What is the SMILES notation for 2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide?
The canonical SMILES for 2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide is CC(C)C(C(=O)NCCCN(C)C(C)C)C(N)=S.
What is the InChIKey of 2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide?
The InChIKey is ZHOQAQUKLRRAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-9(2)11(12(14)18)13(17)15-7-6-8-16(5)10(3)4/h9-11H,6-8H2,1-5H3,(H2,14,18)(H,15,17).
What are the key properties of 2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide?
2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide has a molecular weight of 273.45 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide is sourced from PubChem (CID 114139141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).