2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide

C13H19N3OS — CID 9217641

IUPAC2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide
SMILESCc1cc(C)cc(NC(=S)NCC(=O)N(C)C)c1
InChIInChI=1S/C13H19N3OS/c1-9-5-10(2)7-11(6-9)15-13(18)14-8-12(17)16(3)4/h5-7H,8H2,1-4H3,(H2,14,15,18)
InChIKeyXLCDYGOMNUFUKY-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.68
Rot. Bonds3

About 2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide

2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide (PubChem CID 9217641) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide
PubChem CID9217641
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide
SMILESCc1cc(C)cc(NC(=S)NCC(=O)N(C)C)c1
InChIInChI=1S/C13H19N3OS/c1-9-5-10(2)7-11(6-9)15-13(18)14-8-12(17)16(3)4/h5-7H,8H2,1-4H3,(H2,14,15,18)
InChIKeyXLCDYGOMNUFUKY-UHFFFAOYSA-N
XLogP1.68
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 2422712
N-(3-chloro-2-methylphenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]acetamide
CID 9216946
1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea
CID 2171398
1-(3,5-dimethylphenyl)-3-[2-(4-ethoxyphenoxy)ethyl]thiourea
CID 9218473
ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate
CID 10891292
1-tert-butyl-3-(3,5-dimethylphenyl)thiourea
CID 8620651
2-amino-N-[2-(3,5-dimethylanilino)-2-oxoethyl]acetamide
CID 60848808
N-[2-(dimethylamino)-2-oxoethyl]-2,5-dimethylbenzamide
CID 9480533
2-(4-acetamidophenyl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 9481055
N-(3,5-dimethylphenyl)-2-(ethylamino)acetamide
CID 54820628
1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757800
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea
CID 8560093

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide (CID 9217641) is 2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide is Cc1cc(C)cc(NC(=S)NCC(=O)N(C)C)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide?
The InChIKey is XLCDYGOMNUFUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9-5-10(2)7-11(6-9)15-13(18)14-8-12(17)16(3)4/h5-7H,8H2,1-4H3,(H2,14,15,18).
What are the key properties of 2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide?
2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide has a molecular weight of 265.38 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 9217641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).