N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide

C12H17N3O2S — CID 50882114

IUPACN-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide
SMILESCOc1cc(NC(N)=S)ccc1NC(=O)C(C)C
InChIInChI=1S/C12H17N3O2S/c1-7(2)11(16)15-9-5-4-8(14-12(13)18)6-10(9)17-3/h4-7H,1-3H3,(H,15,16)(H3,13,14,18)
InChIKeyIOHVPYHGWKASES-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.95
Rot. Bonds4

About N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide

N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide (PubChem CID 50882114) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide
PubChem CID50882114
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide
SMILESCOc1cc(NC(N)=S)ccc1NC(=O)C(C)C
InChIInChI=1S/C12H17N3O2S/c1-7(2)11(16)15-9-5-4-8(14-12(13)18)6-10(9)17-3/h4-7H,1-3H3,(H,15,16)(H3,13,14,18)
InChIKeyIOHVPYHGWKASES-UHFFFAOYSA-N
XLogP1.95
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]benzamide
CID 6459943
N-[2-methoxy-4-[(2,2,2-trichloroacetyl)amino]phenyl]-2-methylpropanamide
CID 1298914
4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 3775032
N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-2-methylbenzamide
CID 953068
N-[4-(2,2-diphenylpropanoylamino)-2-methoxyphenyl]-2-methylpropanamide
CID 1248582
N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 3335427
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-2-methylpropanamide
CID 113460435
N-(4-acetamido-3-methoxyphenyl)-2-methoxypropanamide
CID 47308212
N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-2-methyl-2-phenoxypropanamide
CID 30309174
N-(3,4-dimethoxyphenyl)-4-methoxy-3-(2-methylpropanoylamino)benzamide
CID 118877995
N-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide
CID 1294751
5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide
CID 2196432

Frequently Asked Questions

What is the IUPAC name of N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide?
The IUPAC name of N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide (CID 50882114) is N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide is COc1cc(NC(N)=S)ccc1NC(=O)C(C)C.
What is the InChIKey of N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide?
The InChIKey is IOHVPYHGWKASES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-7(2)11(16)15-9-5-4-8(14-12(13)18)6-10(9)17-3/h4-7H,1-3H3,(H,15,16)(H3,13,14,18).
What are the key properties of N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide?
N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide has a molecular weight of 267.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide is sourced from PubChem (CID 50882114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).