4-(3-methylbutan-2-ylamino)benzenecarbothioamide

C12H18N2S — CID 43131463

IUPAC4-(3-methylbutan-2-ylamino)benzenecarbothioamide
SMILESCC(C)C(C)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H18N2S/c1-8(2)9(3)14-11-6-4-10(5-7-11)12(13)15/h4-9,14H,1-3H3,(H2,13,15)
InChIKeyLUKJLFSTHAKZEO-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.78
Rot. Bonds4

About 4-(3-methylbutan-2-ylamino)benzenecarbothioamide

4-(3-methylbutan-2-ylamino)benzenecarbothioamide (PubChem CID 43131463) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 4-(3-methylbutan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3-methylbutan-2-ylamino)benzenecarbothioamide
PubChem CID43131463
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name4-(3-methylbutan-2-ylamino)benzenecarbothioamide
SMILESCC(C)C(C)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H18N2S/c1-8(2)9(3)14-11-6-4-10(5-7-11)12(13)15/h4-9,14H,1-3H3,(H2,13,15)
InChIKeyLUKJLFSTHAKZEO-UHFFFAOYSA-N
XLogP2.78
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-carbamothioylanilino)-N-methylpropanamide
CID 61467405
4-(3-methylbutan-2-ylamino)pyridine-2-carbothioamide
CID 62926594
N-(4-carbamothioylphenyl)-2-methylpropanamide
CID 24694083
4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide
CID 113493528
4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
CID 54954931
4-(octan-4-ylamino)benzenecarbothioamide
CID 114138123
4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide
CID 55038202
4-tert-butyl-N-(3-methylbutan-2-yl)aniline
CID 43111550
4-anilinobenzenecarbothioamide
CID 3008553
4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
CID 79594551
4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide
CID 79363324
N-(4-carbamothioylphenyl)-2-methylpentanamide
CID 43210162

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 4-(3-methylbutan-2-ylamino)benzenecarbothioamide (CID 43131463) is 4-(3-methylbutan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(3-methylbutan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 4-(3-methylbutan-2-ylamino)benzenecarbothioamide is CC(C)C(C)Nc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(3-methylbutan-2-ylamino)benzenecarbothioamide?
The InChIKey is LUKJLFSTHAKZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-8(2)9(3)14-11-6-4-10(5-7-11)12(13)15/h4-9,14H,1-3H3,(H2,13,15).
What are the key properties of 4-(3-methylbutan-2-ylamino)benzenecarbothioamide?
4-(3-methylbutan-2-ylamino)benzenecarbothioamide has a molecular weight of 222.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 43131463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).