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

C13H27N3OS — CID 106035423

IUPAC2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
SMILESCCC(C)(C(=O)NCCCN(C)C(C)C)C(N)=S
InChIInChI=1S/C13H27N3OS/c1-6-13(4,11(14)18)12(17)15-8-7-9-16(5)10(2)3/h10H,6-9H2,1-5H3,(H2,14,18)(H,15,17)
InChIKeyPUKXDKNIJTXITG-UHFFFAOYSA-N
MW273.45 g/mol
LogP1.54
Rot. Bonds8

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

2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide (PubChem CID 106035423) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
PubChem CID106035423
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
SMILESCCC(C)(C(=O)NCCCN(C)C(C)C)C(N)=S
InChIInChI=1S/C13H27N3OS/c1-6-13(4,11(14)18)12(17)15-8-7-9-16(5)10(2)3/h10H,6-9H2,1-5H3,(H2,14,18)(H,15,17)
InChIKeyPUKXDKNIJTXITG-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047758
2-carbamothioyl-N-decyl-2-methylbutanamide
CID 114292426
3-chloro-2,2-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106033672
2,2-dimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]propanamide
CID 71936802
N'-(2-amino-2-sulfanylideneethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]oxamide
CID 114139140
2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 114139141
2-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbutanamide
CID 114291927
(2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 114140545
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-carbamothioyl-2-methylbutanamide
CID 106237122
2-carbamothioyl-N-[2-(2-methoxyethoxy)ethyl]-2-methylbutanamide
CID 113270602
2-methoxy-2-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]propanamide
CID 113233457
(2S)-2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047587

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide?
The IUPAC name of 2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide (CID 106035423) is 2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide.
What is the SMILES notation for 2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide?
The canonical SMILES for 2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide is CCC(C)(C(=O)NCCCN(C)C(C)C)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide?
The InChIKey is PUKXDKNIJTXITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-6-13(4,11(14)18)12(17)15-8-7-9-16(5)10(2)3/h10H,6-9H2,1-5H3,(H2,14,18)(H,15,17).
What are the key properties of 2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide?
2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide has a molecular weight of 273.45 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide is sourced from PubChem (CID 106035423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).