2-amino-4-methylsulfanylbutanal;N-methyl-4-phenyl-1,3-thiazol-2-amine

C15H21N3OS2 — CID 153333182

IUPAC2-amino-4-methylsulfanylbutanal;N-methyl-4-phenyl-1,3-thiazol-2-amine
SMILESCNc1nc(-c2ccccc2)cs1.CSCCC(N)C=O
InChIInChI=1S/C10H10N2S.C5H11NOS/c1-11-10-12-9(7-13-10)8-5-3-2-4-6-8;1-8-3-2-5(6)4-7/h2-7H,1H3,(H,11,12);4-5H,2-3,6H2,1H3
InChIKeyPFUZAWFEXFCIPY-UHFFFAOYSA-N
MW323.49 g/mol
LogP3.12
Rot. Bonds6

About 2-amino-4-methylsulfanylbutanal;N-methyl-4-phenyl-1,3-thiazol-2-amine

2-amino-4-methylsulfanylbutanal;N-methyl-4-phenyl-1,3-thiazol-2-amine (PubChem CID 153333182) has the molecular formula C15H21N3OS2 and a molecular weight of 323.49 g/mol. Its IUPAC name is 2-amino-4-methylsulfanylbutanal;N-methyl-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name2-amino-4-methylsulfanylbutanal;N-methyl-4-phenyl-1,3-thiazol-2-amine
PubChem CID153333182
Molecular FormulaC15H21N3OS2
Molecular Weight323.49 g/mol
Exact Mass323.11
IUPAC Name2-amino-4-methylsulfanylbutanal;N-methyl-4-phenyl-1,3-thiazol-2-amine
SMILESCNc1nc(-c2ccccc2)cs1.CSCCC(N)C=O
InChIInChI=1S/C10H10N2S.C5H11NOS/c1-11-10-12-9(7-13-10)8-5-3-2-4-6-8;1-8-3-2-5(6)4-7/h2-7H,1H3,(H,11,12);4-5H,2-3,6H2,1H3
InChIKeyPFUZAWFEXFCIPY-UHFFFAOYSA-N
XLogP3.12
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine
CID 105164419
4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371137
2-(carbamoylamino)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 78775310
2-hydroxy-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 175350805
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl] carbamate
CID 175098528
4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139370757
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 42906188
4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371580
(2S)-2-amino-N-(4-phenyl-1,3-thiazol-2-yl)pentanamide
CID 139370957
1-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]pyrrole-3-carboxamide
CID 155036794
N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide
CID 167985672

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanylbutanal;N-methyl-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of 2-amino-4-methylsulfanylbutanal;N-methyl-4-phenyl-1,3-thiazol-2-amine (CID 153333182) is 2-amino-4-methylsulfanylbutanal;N-methyl-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for 2-amino-4-methylsulfanylbutanal;N-methyl-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for 2-amino-4-methylsulfanylbutanal;N-methyl-4-phenyl-1,3-thiazol-2-amine is CNc1nc(-c2ccccc2)cs1.CSCCC(N)C=O.
What is the InChIKey of 2-amino-4-methylsulfanylbutanal;N-methyl-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is PFUZAWFEXFCIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S.C5H11NOS/c1-11-10-12-9(7-13-10)8-5-3-2-4-6-8;1-8-3-2-5(6)4-7/h2-7H,1H3,(H,11,12);4-5H,2-3,6H2,1H3.
What are the key properties of 2-amino-4-methylsulfanylbutanal;N-methyl-4-phenyl-1,3-thiazol-2-amine?
2-amino-4-methylsulfanylbutanal;N-methyl-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 323.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanylbutanal;N-methyl-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 153333182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).