4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide

C12H18N2OS2 — CID 113493528

IUPAC4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide
SMILESCC(CCS(C)=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H18N2OS2/c1-9(7-8-17(2)15)14-11-5-3-10(4-6-11)12(13)16/h3-6,9,14H,7-8H2,1-2H3,(H2,13,16)
InChIKeyDTHIVJZZMAISDT-UHFFFAOYSA-N
MW270.42 g/mol
LogP1.89
Rot. Bonds6

About 4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide

4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide (PubChem CID 113493528) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide
PubChem CID113493528
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide
SMILESCC(CCS(C)=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H18N2OS2/c1-9(7-8-17(2)15)14-11-5-3-10(4-6-11)12(13)16/h3-6,9,14H,7-8H2,1-2H3,(H2,13,16)
InChIKeyDTHIVJZZMAISDT-UHFFFAOYSA-N
XLogP1.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 51.89
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-(3-methylbutan-2-ylamino)benzenecarbothioamide
CID 43131463
2-(4-carbamothioylanilino)-N-methylpropanamide
CID 61467405
4-(pentan-2-ylamino)benzamide
CID 43193030
3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide
CID 113493705
6-(4-methylsulfinylbutan-2-ylamino)pyridazine-3-carboxamide
CID 113260885
2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920369
4-(hexan-2-ylamino)benzamide
CID 43760421
4-(octan-4-ylamino)benzenecarbothioamide
CID 114138123
4-(4-methylsulfinylbutan-2-ylamino)-1H-pyridazin-6-one
CID 114392507
N-(4-carbamothioylphenyl)-2-methylpropanamide
CID 24694083
methyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate
CID 112508956
N-(4-carbamothioylphenyl)-2-methylpentanamide
CID 43210162

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide (CID 113493528) is 4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide is CC(CCS(C)=O)Nc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide?
The InChIKey is DTHIVJZZMAISDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-9(7-8-17(2)15)14-11-5-3-10(4-6-11)12(13)16/h3-6,9,14H,7-8H2,1-2H3,(H2,13,16).
What are the key properties of 4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide?
4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide has a molecular weight of 270.42 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 113493528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).