4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide

C14H23N3S — CID 81276192

IUPAC4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NCC(C)(C)N(C)C)ccc1C(N)=S
InChIInChI=1S/C14H23N3S/c1-10-8-11(6-7-12(10)13(15)18)16-9-14(2,3)17(4)5/h6-8,16H,9H2,1-5H3,(H2,15,18)
InChIKeyZQNDJMXUUCPZTI-UHFFFAOYSA-N
MW265.43 g/mol
LogP2.38
Rot. Bonds5

About 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide

4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide (PubChem CID 81276192) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide
PubChem CID81276192
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NCC(C)(C)N(C)C)ccc1C(N)=S
InChIInChI=1S/C14H23N3S/c1-10-8-11(6-7-12(10)13(15)18)16-9-14(2,3)17(4)5/h6-8,16H,9H2,1-5H3,(H2,15,18)
InChIKeyZQNDJMXUUCPZTI-UHFFFAOYSA-N
XLogP2.38
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 52.38
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-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 81278451
4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide
CID 81275873
4-chloro-2-[[2-(dimethylamino)-2-methylpropyl]amino]benzenecarbothioamide
CID 63093509
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 81278781
4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide
CID 81278583
4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide
CID 81276489
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide
CID 81276876
4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide
CID 113470481
4-(2-cyclohexylethylamino)-2-methylbenzenecarbothioamide
CID 81276546
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide (CID 81276192) is 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide is Cc1cc(NCC(C)(C)N(C)C)ccc1C(N)=S.
What is the InChIKey of 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide?
The InChIKey is ZQNDJMXUUCPZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-10-8-11(6-7-12(10)13(15)18)16-9-14(2,3)17(4)5/h6-8,16H,9H2,1-5H3,(H2,15,18).
What are the key properties of 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide?
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide has a molecular weight of 265.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81276192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).