(3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol

C8H13NS — CID 146552473

IUPAC(3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol
SMILESC=C(C)/C(=C/NC)C(=C)S
InChIInChI=1S/C8H13NS/c1-6(2)8(5-9-4)7(3)10/h5,9-10H,1,3H2,2,4H3/b8-5-
InChIKeyIXGGZVRFDJAOKY-YVMONPNESA-N
MW155.27 g/mol
LogP2.11
Rot. Bonds3

About (3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol

(3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol (PubChem CID 146552473) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is (3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol.

Molecular Properties

Compound Name(3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol
PubChem CID146552473
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name(3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol
SMILESC=C(C)/C(=C/NC)C(=C)S
InChIInChI=1S/C8H13NS/c1-6(2)8(5-9-4)7(3)10/h5,9-10H,1,3H2,2,4H3/b8-5-
InChIKeyIXGGZVRFDJAOKY-YVMONPNESA-N
XLogP2.11
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.11
H-Bond Donors ≤ 52
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

(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine
CID 163392986
(1Z)-2-tert-butyl-N,3-dimethylbuta-1,3-dien-1-amine
CID 129132612
buta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene
CID 145396267
N-methylmethanamine;bis(2-methylprop-2-enoic acid)
CID 175091080
3-methyl-2-prop-1-en-2-yl-N-propylbuta-1,3-dien-1-amine
CID 170028248
(4Z)-2-methyl-3-methylidene-4-prop-1-en-2-ylhexa-1,4-diene
CID 166480860
N-methylmethanamine;2-methylprop-2-enamide
CID 87110078
bis(carbamodithioic acid);2-methylprop-1-ene
CID 88714741
(Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide
CID 143029558
2-methylbut-2-ene;prop-1-ene-2-thiol
CID 156752035
(4E,6Z)-2,6-dimethyl-3-methylidene-4-prop-1-en-2-ylocta-1,4,6-triene
CID 153356652
(1Z)-1-N,2-N,4-trimethyl-3-methylidene-2-N-propan-2-ylpenta-1,4-diene-1,2-diamine
CID 170244413

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol?
The IUPAC name of (3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol (CID 146552473) is (3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol.
What is the SMILES notation for (3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol?
The canonical SMILES for (3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol is C=C(C)/C(=C/NC)C(=C)S.
What is the InChIKey of (3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol?
The InChIKey is IXGGZVRFDJAOKY-YVMONPNESA-N. The full InChI is InChI=1S/C8H13NS/c1-6(2)8(5-9-4)7(3)10/h5,9-10H,1,3H2,2,4H3/b8-5-.
What are the key properties of (3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol?
(3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol has a molecular weight of 155.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol is sourced from PubChem (CID 146552473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).