2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide

C14H21N3OS — CID 107108094

IUPAC2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide
SMILESCc1cccc(C(N)=S)c1N(C)CC(=O)NC(C)C
InChIInChI=1S/C14H21N3OS/c1-9(2)16-12(18)8-17(4)13-10(3)6-5-7-11(13)14(15)19/h5-7,9H,8H2,1-4H3,(H2,15,19)(H,16,18)
InChIKeyDNFUIRDYWLIDAU-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.59
Rot. Bonds5

About 2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide

2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide (PubChem CID 107108094) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide
PubChem CID107108094
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide
SMILESCc1cccc(C(N)=S)c1N(C)CC(=O)NC(C)C
InChIInChI=1S/C14H21N3OS/c1-9(2)16-12(18)8-17(4)13-10(3)6-5-7-11(13)14(15)19/h5-7,9H,8H2,1-4H3,(H2,15,19)(H,16,18)
InChIKeyDNFUIRDYWLIDAU-UHFFFAOYSA-N
XLogP1.59
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

2-[2-(aminomethyl)-N,6-dimethylanilino]-N-propan-2-ylacetamide
CID 107105633
methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate
CID 107108107
2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide
CID 107107885
2-(2-amino-N,3-dimethylanilino)-N-propan-2-ylacetamide
CID 114041230
methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate
CID 107108231
2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide
CID 113320870
2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 115368148
2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108566
2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide
CID 107108068
2-(2-carbamothioyl-5-methoxy-N-methylanilino)-N-propan-2-ylacetamide
CID 81305666
2-(4-amino-N,2-dimethylanilino)-N-propan-2-ylacetamide
CID 55005109
2-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]-N-propan-2-ylacetamide
CID 62035982

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide?
The IUPAC name of 2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide (CID 107108094) is 2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide is Cc1cccc(C(N)=S)c1N(C)CC(=O)NC(C)C.
What is the InChIKey of 2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide?
The InChIKey is DNFUIRDYWLIDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-9(2)16-12(18)8-17(4)13-10(3)6-5-7-11(13)14(15)19/h5-7,9H,8H2,1-4H3,(H2,15,19)(H,16,18).
What are the key properties of 2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide?
2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide has a molecular weight of 279.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide is sourced from PubChem (CID 107108094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).