methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate

C15H22N2O2S — CID 81276026

IUPACmethyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C15H22N2O2S/c1-9(2)7-13(15(18)19-4)17-11-5-6-12(14(16)20)10(3)8-11/h5-6,8-9,13,17H,7H2,1-4H3,(H2,16,20)
InChIKeyRWRYTLDIQQOZAO-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.63
Rot. Bonds6

About methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate

methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate (PubChem CID 81276026) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
PubChem CID81276026
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Namemethyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C15H22N2O2S/c1-9(2)7-13(15(18)19-4)17-11-5-6-12(14(16)20)10(3)8-11/h5-6,8-9,13,17H,7H2,1-4H3,(H2,16,20)
InChIKeyRWRYTLDIQQOZAO-UHFFFAOYSA-N
XLogP2.63
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.63
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

methyl 2-(3,4-diaminoanilino)-4-methylpentanoate
CID 106750642
2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate
CID 114891617
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide
CID 81276460
4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
CID 81276365
methyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate
CID 81277047
2-(3,4-dimethylanilino)-4-methylpentanoic acid
CID 82129445
4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide
CID 81276489
methyl 2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 3570816
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide
CID 81276876
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate?
The IUPAC name of methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate (CID 81276026) is methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1ccc(C(N)=S)c(C)c1.
What is the InChIKey of methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate?
The InChIKey is RWRYTLDIQQOZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-9(2)7-13(15(18)19-4)17-11-5-6-12(14(16)20)10(3)8-11/h5-6,8-9,13,17H,7H2,1-4H3,(H2,16,20).
What are the key properties of methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate?
methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate has a molecular weight of 294.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate is sourced from PubChem (CID 81276026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).