2-carbamothioyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylbutanamide

C12H17ClN2OS2 — CID 106035479

IUPAC2-carbamothioyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylbutanamide
SMILESCCC(C)(C(=O)NCCc1ccc(Cl)s1)C(N)=S
InChIInChI=1S/C12H17ClN2OS2/c1-3-12(2,10(14)17)11(16)15-7-6-8-4-5-9(13)18-8/h4-5H,3,6-7H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyRYCCLXHFCSXGHS-UHFFFAOYSA-N
MW304.87 g/mol
LogP2.76
Rot. Bonds6

About 2-carbamothioyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylbutanamide

2-carbamothioyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylbutanamide (PubChem CID 106035479) has the molecular formula C12H17ClN2OS2 and a molecular weight of 304.87 g/mol. Its IUPAC name is 2-carbamothioyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylbutanamide
PubChem CID106035479
Molecular FormulaC12H17ClN2OS2
Molecular Weight304.87 g/mol
Exact Mass304.05
IUPAC Name2-carbamothioyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylbutanamide
SMILESCCC(C)(C(=O)NCCc1ccc(Cl)s1)C(N)=S
InChIInChI=1S/C12H17ClN2OS2/c1-3-12(2,10(14)17)11(16)15-7-6-8-4-5-9(13)18-8/h4-5H,3,6-7H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyRYCCLXHFCSXGHS-UHFFFAOYSA-N
XLogP2.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.87
LogP ≤ 52.76
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

3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylbutanamide
CID 114140578
2-carbamothioyl-2-methyl-N-(2-thiophen-3-ylethyl)butanamide
CID 113270556
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
(2S)-2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 103630177
2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]acetamide;hydrochloride
CID 119296190
(3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide
CID 106041277
2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxypropanamide
CID 115180056
3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 104889314
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735855
2-carbamothioyl-N-(2,2-dimethylbutyl)-2-methylbutanamide
CID 103461801
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504992
4-(2-aminoethyl)-N-[2-(5-chlorothiophen-2-yl)ethyl]-5,5-dimethylhexanamide
CID 106047856

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylbutanamide (CID 106035479) is 2-carbamothioyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylbutanamide is CCC(C)(C(=O)NCCc1ccc(Cl)s1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylbutanamide?
The InChIKey is RYCCLXHFCSXGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS2/c1-3-12(2,10(14)17)11(16)15-7-6-8-4-5-9(13)18-8/h4-5H,3,6-7H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of 2-carbamothioyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylbutanamide?
2-carbamothioyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylbutanamide has a molecular weight of 304.87 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylbutanamide is sourced from PubChem (CID 106035479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).