4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide

C15H25N3S — CID 81276876

IUPAC4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NC(CN(C)C)C(C)C)ccc1C(N)=S
InChIInChI=1S/C15H25N3S/c1-10(2)14(9-18(4)5)17-12-6-7-13(15(16)19)11(3)8-12/h6-8,10,14,17H,9H2,1-5H3,(H2,16,19)
InChIKeyMZGOYOBEVPJPNZ-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.63
Rot. Bonds6

About 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide

4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide (PubChem CID 81276876) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide
PubChem CID81276876
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NC(CN(C)C)C(C)C)ccc1C(N)=S
InChIInChI=1S/C15H25N3S/c1-10(2)14(9-18(4)5)17-12-6-7-13(15(16)19)11(3)8-12/h6-8,10,14,17H,9H2,1-5H3,(H2,16,19)
InChIKeyMZGOYOBEVPJPNZ-UHFFFAOYSA-N
XLogP2.63
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.63
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

4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide
CID 81276489
2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]pyridine-2-carbothioamide
CID 62927132
4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
CID 81276365
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzonitrile
CID 81273134
2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide
CID 81269794
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-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide
CID 81278583

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide (CID 81276876) is 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide is Cc1cc(NC(CN(C)C)C(C)C)ccc1C(N)=S.
What is the InChIKey of 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide?
The InChIKey is MZGOYOBEVPJPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-10(2)14(9-18(4)5)17-12-6-7-13(15(16)19)11(3)8-12/h6-8,10,14,17H,9H2,1-5H3,(H2,16,19).
What are the key properties of 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide?
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide has a molecular weight of 279.45 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81276876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).