(1E,3Z)-1-[butyl(methyl)amino]-5-methylhexa-1,3-diene-2-thiol

C12H23NS — CID 167149943

IUPAC(1E,3Z)-1-[butyl(methyl)amino]-5-methylhexa-1,3-diene-2-thiol
SMILESCCCCN(C)/C=C(S)\C=C/C(C)C
InChIInChI=1S/C12H23NS/c1-5-6-9-13(4)10-12(14)8-7-11(2)3/h7-8,10-11,14H,5-6,9H2,1-4H3/b8-7-,12-10+
InChIKeyXFPMTMFHMUNQOB-QOUMFGDESA-N
MW213.39 g/mol
LogP3.70
Rot. Bonds6

About (1E,3Z)-1-[butyl(methyl)amino]-5-methylhexa-1,3-diene-2-thiol

(1E,3Z)-1-[butyl(methyl)amino]-5-methylhexa-1,3-diene-2-thiol (PubChem CID 167149943) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is (1E,3Z)-1-[butyl(methyl)amino]-5-methylhexa-1,3-diene-2-thiol.

Molecular Properties

Compound Name(1E,3Z)-1-[butyl(methyl)amino]-5-methylhexa-1,3-diene-2-thiol
PubChem CID167149943
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name(1E,3Z)-1-[butyl(methyl)amino]-5-methylhexa-1,3-diene-2-thiol
SMILESCCCCN(C)/C=C(S)\C=C/C(C)C
InChIInChI=1S/C12H23NS/c1-5-6-9-13(4)10-12(14)8-7-11(2)3/h7-8,10-11,14H,5-6,9H2,1-4H3/b8-7-,12-10+
InChIKeyXFPMTMFHMUNQOB-QOUMFGDESA-N
XLogP3.70
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[butyl(methyl)amino]prop-2-enoic acid
CID 79889274
butyl 4-methylpent-2-enoate
CID 91012872
N,N-dibutylbutan-1-amine;hydrogen peroxide
CID 87070191
N-(3-methylbut-1-enyl)-N-pentylpentan-1-amine;hydrochloride
CID 155653006
(4Z)-2,6-dimethylhepta-2,4-dien-3-ol
CID 143340154
2-N-butyl-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
CID 62558184
2-(dibutylamino)-N,N-dimethylpropanamide
CID 162754139
(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
CID 173189126
(Z)-2-methyl-5-methylideneoct-3-ene
CID 143255945
3-[butyl(methyl)amino]propane-1,1-diol
CID 87637565
butyl(pentan-2-yl)carbamothioic S-acid
CID 23617378
butyl(2-methylpropyl)carbamothioic S-acid
CID 88753781

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-[butyl(methyl)amino]-5-methylhexa-1,3-diene-2-thiol?
The IUPAC name of (1E,3Z)-1-[butyl(methyl)amino]-5-methylhexa-1,3-diene-2-thiol (CID 167149943) is (1E,3Z)-1-[butyl(methyl)amino]-5-methylhexa-1,3-diene-2-thiol.
What is the SMILES notation for (1E,3Z)-1-[butyl(methyl)amino]-5-methylhexa-1,3-diene-2-thiol?
The canonical SMILES for (1E,3Z)-1-[butyl(methyl)amino]-5-methylhexa-1,3-diene-2-thiol is CCCCN(C)/C=C(S)\C=C/C(C)C.
What is the InChIKey of (1E,3Z)-1-[butyl(methyl)amino]-5-methylhexa-1,3-diene-2-thiol?
The InChIKey is XFPMTMFHMUNQOB-QOUMFGDESA-N. The full InChI is InChI=1S/C12H23NS/c1-5-6-9-13(4)10-12(14)8-7-11(2)3/h7-8,10-11,14H,5-6,9H2,1-4H3/b8-7-,12-10+.
What are the key properties of (1E,3Z)-1-[butyl(methyl)amino]-5-methylhexa-1,3-diene-2-thiol?
(1E,3Z)-1-[butyl(methyl)amino]-5-methylhexa-1,3-diene-2-thiol has a molecular weight of 213.39 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-[butyl(methyl)amino]-5-methylhexa-1,3-diene-2-thiol is sourced from PubChem (CID 167149943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).