2-carbamothioyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pentanamide

C12H25N3OS — CID 55102551

IUPAC2-carbamothioyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pentanamide
SMILESCCCC(C(=O)NCCN(C)C(C)C)C(N)=S
InChIInChI=1S/C12H25N3OS/c1-5-6-10(11(13)17)12(16)14-7-8-15(4)9(2)3/h9-10H,5-8H2,1-4H3,(H2,13,17)(H,14,16)
InChIKeyMJPHWGWWMKPBAS-UHFFFAOYSA-N
MW259.42 g/mol
LogP1.15
Rot. Bonds8

About 2-carbamothioyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pentanamide

2-carbamothioyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pentanamide (PubChem CID 55102551) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 2-carbamothioyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pentanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pentanamide
PubChem CID55102551
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name2-carbamothioyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pentanamide
SMILESCCCC(C(=O)NCCN(C)C(C)C)C(N)=S
InChIInChI=1S/C12H25N3OS/c1-5-6-10(11(13)17)12(16)14-7-8-15(4)9(2)3/h9-10H,5-8H2,1-4H3,(H2,13,17)(H,14,16)
InChIKeyMJPHWGWWMKPBAS-UHFFFAOYSA-N
XLogP1.15
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-carbamothioyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pentanamide?
The IUPAC name of 2-carbamothioyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pentanamide (CID 55102551) is 2-carbamothioyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pentanamide.
What is the SMILES notation for 2-carbamothioyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pentanamide?
The canonical SMILES for 2-carbamothioyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pentanamide is CCCC(C(=O)NCCN(C)C(C)C)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pentanamide?
The InChIKey is MJPHWGWWMKPBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-5-6-10(11(13)17)12(16)14-7-8-15(4)9(2)3/h9-10H,5-8H2,1-4H3,(H2,13,17)(H,14,16).
What are the key properties of 2-carbamothioyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pentanamide?
2-carbamothioyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pentanamide has a molecular weight of 259.42 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pentanamide is sourced from PubChem (CID 55102551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).