2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide

C14H21N3OS — CID 107108068

IUPAC2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide
SMILESCCCN(CC(=O)NC)c1c(C)cccc1C(N)=S
InChIInChI=1S/C14H21N3OS/c1-4-8-17(9-12(18)16-3)13-10(2)6-5-7-11(13)14(15)19/h5-7H,4,8-9H2,1-3H3,(H2,15,19)(H,16,18)
InChIKeyGRJLOMWHBRJRMQ-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.59
Rot. Bonds6

About 2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide

2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide (PubChem CID 107108068) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide
PubChem CID107108068
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide
SMILESCCCN(CC(=O)NC)c1c(C)cccc1C(N)=S
InChIInChI=1S/C14H21N3OS/c1-4-8-17(9-12(18)16-3)13-10(2)6-5-7-11(13)14(15)19/h5-7H,4,8-9H2,1-3H3,(H2,15,19)(H,16,18)
InChIKeyGRJLOMWHBRJRMQ-UHFFFAOYSA-N
XLogP1.59
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.59
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

ethyl 2-(2-carbamothioyl-6-methyl-N-propylanilino)acetate
CID 107108105
methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate
CID 107108231
ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate
CID 107108088
2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide
CID 62496849
2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide
CID 107108094
2-(2-carbamothioyl-6-methylanilino)-N-methylacetamide
CID 107107850
N-methyl-2-[[2-(2-methylphenyl)-2-oxoethyl]-propylamino]acetamide
CID 62036541
2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide
CID 54948273
2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide
CID 54984391
2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108566
methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate
CID 107108107
ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate
CID 107108016

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide?
The IUPAC name of 2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide (CID 107108068) is 2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide.
What is the SMILES notation for 2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide?
The canonical SMILES for 2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide is CCCN(CC(=O)NC)c1c(C)cccc1C(N)=S.
What is the InChIKey of 2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide?
The InChIKey is GRJLOMWHBRJRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-4-8-17(9-12(18)16-3)13-10(2)6-5-7-11(13)14(15)19/h5-7H,4,8-9H2,1-3H3,(H2,15,19)(H,16,18).
What are the key properties of 2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide?
2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide has a molecular weight of 279.41 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide is sourced from PubChem (CID 107108068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).