2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide

C16H31N3OS — CID 105418004

IUPAC2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NCC1(N(C)C)CCC1)C(N)=S
InChIInChI=1S/C16H31N3OS/c1-5-8-16(9-6-2,13(17)21)14(20)18-12-15(19(3)4)10-7-11-15/h5-12H2,1-4H3,(H2,17,21)(H,18,20)
InChIKeyMJOFPWUGZGMZSM-UHFFFAOYSA-N
MW313.51 g/mol
LogP2.46
Rot. Bonds9

About 2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide

2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide (PubChem CID 105418004) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is 2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide
PubChem CID105418004
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC Name2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NCC1(N(C)C)CCC1)C(N)=S
InChIInChI=1S/C16H31N3OS/c1-5-8-16(9-6-2,13(17)21)14(20)18-12-15(19(3)4)10-7-11-15/h5-12H2,1-4H3,(H2,17,21)(H,18,20)
InChIKeyMJOFPWUGZGMZSM-UHFFFAOYSA-N
XLogP2.46
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.46
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-cyano-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide
CID 105417773
N-[[1-(dimethylamino)cyclobutyl]methyl]-2,2-dimethylpropanamide
CID 105420633
3-amino-N-[[1-(dimethylamino)cyclopentyl]methyl]-3-sulfanylidenepropanamide
CID 83109897
N-[[1-(dimethylamino)cyclopropyl]methyl]-2,2-dimethylpropanamide
CID 155951770
2-amino-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methylpentanamide
CID 61211375
N-[[1-(dimethylamino)cyclobutyl]methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 105419941
4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide
CID 105418006
1-amino-N-[[1-(dimethylamino)cyclopentyl]methyl]cyclobutane-1-carboxamide
CID 83111018
N-[[1-(dimethylamino)cyclopentyl]methyl]-4,4,4-trifluorobutanamide
CID 122564590
(2S)-2-amino-N-[[1-(dimethylamino)cyclobutyl]methyl]-3,3-dimethylbutanamide
CID 105417333
2-(4-carbamothioylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]acetamide
CID 105418009
1-[[1-(dimethylamino)cyclobutyl]methyl]-3-propan-2-ylurea
CID 105408997

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide?
The IUPAC name of 2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide (CID 105418004) is 2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide.
What is the SMILES notation for 2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide?
The canonical SMILES for 2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide is CCCC(CCC)(C(=O)NCC1(N(C)C)CCC1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide?
The InChIKey is MJOFPWUGZGMZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-5-8-16(9-6-2,13(17)21)14(20)18-12-15(19(3)4)10-7-11-15/h5-12H2,1-4H3,(H2,17,21)(H,18,20).
What are the key properties of 2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide?
2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide has a molecular weight of 313.51 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-propylpentanamide is sourced from PubChem (CID 105418004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).