4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide

C14H23N3S — CID 81276489

IUPAC4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NC(C)CCN(C)C)ccc1C(N)=S
InChIInChI=1S/C14H23N3S/c1-10-9-12(5-6-13(10)14(15)18)16-11(2)7-8-17(3)4/h5-6,9,11,16H,7-8H2,1-4H3,(H2,15,18)
InChIKeyCJFVLUFIXWNVET-UHFFFAOYSA-N
MW265.43 g/mol
LogP2.38
Rot. Bonds6

About 4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide

4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide (PubChem CID 81276489) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide
PubChem CID81276489
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NC(C)CCN(C)C)ccc1C(N)=S
InChIInChI=1S/C14H23N3S/c1-10-9-12(5-6-13(10)14(15)18)16-11(2)7-8-17(3)4/h5-6,9,11,16H,7-8H2,1-4H3,(H2,15,18)
InChIKeyCJFVLUFIXWNVET-UHFFFAOYSA-N
XLogP2.38
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
CID 81276365
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide
CID 81276876
2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide
CID 81269794
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide
CID 81278583
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide
CID 81276192
4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide
CID 81276460
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide
CID 81275926
4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide
CID 81275873
methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
CID 81276026

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide (CID 81276489) is 4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide is Cc1cc(NC(C)CCN(C)C)ccc1C(N)=S.
What is the InChIKey of 4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide?
The InChIKey is CJFVLUFIXWNVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-10-9-12(5-6-13(10)14(15)18)16-11(2)7-8-17(3)4/h5-6,9,11,16H,7-8H2,1-4H3,(H2,15,18).
What are the key properties of 4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide?
4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide has a molecular weight of 265.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81276489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).