2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide

C13H26N2O2S — CID 104551985

IUPAC2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)N(C)C(C)CO)C(N)=S
InChIInChI=1S/C13H26N2O2S/c1-5-7-13(8-6-2,11(14)18)12(17)15(4)10(3)9-16/h10,16H,5-9H2,1-4H3,(H2,14,18)
InChIKeySBRGULZYAZWDTM-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.70
Rot. Bonds8

About 2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide

2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide (PubChem CID 104551985) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide
PubChem CID104551985
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)N(C)C(C)CO)C(N)=S
InChIInChI=1S/C13H26N2O2S/c1-5-7-13(8-6-2,11(14)18)12(17)15(4)10(3)9-16/h10,16H,5-9H2,1-4H3,(H2,14,18)
InChIKeySBRGULZYAZWDTM-UHFFFAOYSA-N
XLogP1.70
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.70
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

2-(aminomethyl)-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide
CID 104551608
N-(1-hydroxypropan-2-yl)-N,2,2-trimethylbutanamide
CID 104553489
2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methylpentanamide
CID 104551991
2-carbamothioyl-N-(4-methylpentyl)-2-propylpentanamide
CID 63004557
2-amino-N-(1-hydroxypropan-2-yl)-N,3,3-trimethylbutanamide
CID 104551690
2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propylpentanethioamide
CID 63513942
2-(N'-hydroxycarbamimidoyl)-N-(1-hydroxypropan-2-yl)-N,3-dimethylbutanamide
CID 104553323
3-amino-N-(1-hydroxypropan-2-yl)-N,2-dimethylpropanamide
CID 104551595
2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide
CID 105418004
2-amino-N-(1-hydroxypropan-2-yl)-N-methylhexanamide
CID 104551721
2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 104551988
2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid
CID 104553021

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide?
The IUPAC name of 2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide (CID 104551985) is 2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide.
What is the SMILES notation for 2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide?
The canonical SMILES for 2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide is CCCC(CCC)(C(=O)N(C)C(C)CO)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide?
The InChIKey is SBRGULZYAZWDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-5-7-13(8-6-2,11(14)18)12(17)15(4)10(3)9-16/h10,16H,5-9H2,1-4H3,(H2,14,18).
What are the key properties of 2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide?
2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide has a molecular weight of 274.43 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methyl-2-propylpentanamide is sourced from PubChem (CID 104551985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).