2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide

C12H23N3OS — CID 55139681

IUPAC2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide
SMILESCC(C)C(C(=O)NCCN(C)C1CC1)C(N)=S
InChIInChI=1S/C12H23N3OS/c1-8(2)10(11(13)17)12(16)14-6-7-15(3)9-4-5-9/h8-10H,4-7H2,1-3H3,(H2,13,17)(H,14,16)
InChIKeyRAHNNDSWLVGNEM-UHFFFAOYSA-N
MW257.40 g/mol
LogP0.76
Rot. Bonds7

About 2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide

2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide (PubChem CID 55139681) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide
PubChem CID55139681
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide
SMILESCC(C)C(C(=O)NCCN(C)C1CC1)C(N)=S
InChIInChI=1S/C12H23N3OS/c1-8(2)10(11(13)17)12(16)14-6-7-15(3)9-4-5-9/h8-10H,4-7H2,1-3H3,(H2,13,17)(H,14,16)
InChIKeyRAHNNDSWLVGNEM-UHFFFAOYSA-N
XLogP0.76
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 50.76
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-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-3,3-dimethylbutanamide
CID 76979692
3-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-hydroxyimino-2-methylpropanamide
CID 76979808
(2S)-2-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119863863
2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 114139141
(2S,3S)-2-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylpentanamide
CID 62975934
1-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]cyclobutane-1-carboxamide
CID 80589183
N-[2-[cycloheptyl(methyl)amino]ethyl]-2-methylpropanamide
CID 59205256
(2S)-2-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]pentanamide
CID 107569640
6-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methylheptanamide
CID 65291228
2-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]acetamide
CID 62059016
propan-2-yl N-[2-[cyclopropyl(methyl)amino]ethyl]carbamate
CID 116655780
2-methyl-N-[2-[methyl(oxan-4-yl)amino]ethyl]propanamide
CID 59205286

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide (CID 55139681) is 2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide is CC(C)C(C(=O)NCCN(C)C1CC1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide?
The InChIKey is RAHNNDSWLVGNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-8(2)10(11(13)17)12(16)14-6-7-15(3)9-4-5-9/h8-10H,4-7H2,1-3H3,(H2,13,17)(H,14,16).
What are the key properties of 2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide?
2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide has a molecular weight of 257.40 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide is sourced from PubChem (CID 55139681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).