2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide

C12H19N3OS2 — CID 114139132

IUPAC2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide
SMILESCc1nc(CCNC(=O)C(C(N)=S)C(C)C)cs1
InChIInChI=1S/C12H19N3OS2/c1-7(2)10(11(13)17)12(16)14-5-4-9-6-18-8(3)15-9/h6-7,10H,4-5H2,1-3H3,(H2,13,17)(H,14,16)
InChIKeyYZDKUEBFIZKIIF-UHFFFAOYSA-N
MW285.44 g/mol
LogP1.67
Rot. Bonds6

About 2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide

2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide (PubChem CID 114139132) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide
PubChem CID114139132
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide
SMILESCc1nc(CCNC(=O)C(C(N)=S)C(C)C)cs1
InChIInChI=1S/C12H19N3OS2/c1-7(2)10(11(13)17)12(16)14-5-4-9-6-18-8(3)15-9/h6-7,10H,4-5H2,1-3H3,(H2,13,17)(H,14,16)
InChIKeyYZDKUEBFIZKIIF-UHFFFAOYSA-N
XLogP1.67
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620150
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
(2S)-2-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pentanamide
CID 106047524
3-carbamothioyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 106035352
2-amino-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620151
(2S)-2-(3,5-dimethylphenoxy)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 35343158
2-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pent-4-enamide
CID 106047514
2-(4-bromophenyl)-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide
CID 110312773
2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 106035385
5-carbamothioyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyridine-2-carboxamide
CID 106035388
2-amino-2-(4-methylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide;dihydrochloride
CID 120669527
2-hydroxy-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 106509698

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide?
The IUPAC name of 2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide (CID 114139132) is 2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide.
What is the SMILES notation for 2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide?
The canonical SMILES for 2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide is Cc1nc(CCNC(=O)C(C(N)=S)C(C)C)cs1.
What is the InChIKey of 2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide?
The InChIKey is YZDKUEBFIZKIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-7(2)10(11(13)17)12(16)14-5-4-9-6-18-8(3)15-9/h6-7,10H,4-5H2,1-3H3,(H2,13,17)(H,14,16).
What are the key properties of 2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide?
2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide has a molecular weight of 285.44 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide is sourced from PubChem (CID 114139132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).