2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide

C14H21N3OS — CID 107108536

IUPAC2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide
SMILESCc1cccc(C(N)=S)c1NCC(=O)NCC(C)C
InChIInChI=1S/C14H21N3OS/c1-9(2)7-16-12(18)8-17-13-10(3)5-4-6-11(13)14(15)19/h4-6,9,17H,7-8H2,1-3H3,(H2,15,19)(H,16,18)
InChIKeyIXNUDHVJEGVCIN-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.81
Rot. Bonds6

About 2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide

2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide (PubChem CID 107108536) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide
PubChem CID107108536
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide
SMILESCc1cccc(C(N)=S)c1NCC(=O)NCC(C)C
InChIInChI=1S/C14H21N3OS/c1-9(2)7-16-12(18)8-17-13-10(3)5-4-6-11(13)14(15)19/h4-6,9,17H,7-8H2,1-3H3,(H2,15,19)(H,16,18)
InChIKeyIXNUDHVJEGVCIN-UHFFFAOYSA-N
XLogP1.81
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.81
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

2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide
CID 107107885
2-(2-carbamothioyl-6-methylanilino)-N-methylacetamide
CID 107107850
2-(2,6-dimethylanilino)-N-[2-(2-methylpropylamino)-2-oxoethyl]acetamide
CID 71998712
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide
CID 107108165
ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate
CID 107108016
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
2-(3-amino-2-methylanilino)-N-(2-methylpropyl)acetamide
CID 113404982
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
2-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)acetamide
CID 60695447
2-anilino-N-(2-methylpropyl)acetamide
CID 28565172
2-(2-carbamothioyl-6-methylanilino)-N-(2-methoxyethyl)propanamide
CID 107108545

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide (CID 107108536) is 2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide is Cc1cccc(C(N)=S)c1NCC(=O)NCC(C)C.
What is the InChIKey of 2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide?
The InChIKey is IXNUDHVJEGVCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-9(2)7-16-12(18)8-17-13-10(3)5-4-6-11(13)14(15)19/h4-6,9,17H,7-8H2,1-3H3,(H2,15,19)(H,16,18).
What are the key properties of 2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide?
2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide has a molecular weight of 279.41 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 107108536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).