(1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine

C13H17NS — CID 138709523

IUPAC(1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine
SMILESC=C(C)/C=C(/N)SCc1cccc(C)c1
InChIInChI=1S/C13H17NS/c1-10(2)7-13(14)15-9-12-6-4-5-11(3)8-12/h4-8H,1,9,14H2,2-3H3/b13-7-
InChIKeyBBFPATNOSGHFHW-QPEQYQDCSA-N
MW219.35 g/mol
LogP3.60
Rot. Bonds4

About (1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine

(1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine (PubChem CID 138709523) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is (1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine
PubChem CID138709523
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name(1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine
SMILESC=C(C)/C=C(/N)SCc1cccc(C)c1
InChIInChI=1S/C13H17NS/c1-10(2)7-13(14)15-9-12-6-4-5-11(3)8-12/h4-8H,1,9,14H2,2-3H3/b13-7-
InChIKeyBBFPATNOSGHFHW-QPEQYQDCSA-N
XLogP3.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 47109162
4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 62770754
2-(3-methylphenyl)ethanamine;hydrochloride
CID 47003273
6-[(3-methylphenyl)methylsulfanyl]pyridin-2-amine
CID 80652578
N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]butanimidamide
CID 76948913
1-ethyl-3-methylbenzene;methanamine
CID 167447790
tris[(3-methylphenyl)methyl]phosphane
CID 19845609
(3-methylphenyl)methanamine;hydrochloride
CID 18670917
1-methyl-3-(5-methyl-3-phenylhexa-2,4-dienyl)benzene
CID 123209273
2-ethyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine
CID 62363437
3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79683070
2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide
CID 79631000

Frequently Asked Questions

What is the IUPAC name of (1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine?
The IUPAC name of (1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine (CID 138709523) is (1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine.
What is the SMILES notation for (1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine?
The canonical SMILES for (1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine is C=C(C)/C=C(/N)SCc1cccc(C)c1.
What is the InChIKey of (1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine?
The InChIKey is BBFPATNOSGHFHW-QPEQYQDCSA-N. The full InChI is InChI=1S/C13H17NS/c1-10(2)7-13(14)15-9-12-6-4-5-11(3)8-12/h4-8H,1,9,14H2,2-3H3/b13-7-.
What are the key properties of (1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine?
(1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine has a molecular weight of 219.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine is sourced from PubChem (CID 138709523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).