[[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol

C11H19NS — CID 174089339

IUPAC[[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol
SMILESCC=C(/C=C\C)/C(C)=C(\C)NCS
InChIInChI=1S/C11H19NS/c1-5-7-11(6-2)9(3)10(4)12-8-13/h5-7,12-13H,8H2,1-4H3/b7-5-,10-9+,11-6?
InChIKeyKZHRWVRAVDJVAX-CFUSBFIBSA-N
MW197.35 g/mol
LogP3.28
Rot. Bonds4

About [[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol

[[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol (PubChem CID 174089339) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is [[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol.

Molecular Properties

Compound Name[[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol
PubChem CID174089339
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name[[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol
SMILESCC=C(/C=C\C)/C(C)=C(\C)NCS
InChIInChI=1S/C11H19NS/c1-5-7-11(6-2)9(3)10(4)12-8-13/h5-7,12-13H,8H2,1-4H3/b7-5-,10-9+,11-6?
InChIKeyKZHRWVRAVDJVAX-CFUSBFIBSA-N
XLogP3.28
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol?
The IUPAC name of [[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol (CID 174089339) is [[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol.
What is the SMILES notation for [[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol?
The canonical SMILES for [[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol is CC=C(/C=C\C)/C(C)=C(\C)NCS.
What is the InChIKey of [[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol?
The InChIKey is KZHRWVRAVDJVAX-CFUSBFIBSA-N. The full InChI is InChI=1S/C11H19NS/c1-5-7-11(6-2)9(3)10(4)12-8-13/h5-7,12-13H,8H2,1-4H3/b7-5-,10-9+,11-6?.
What are the key properties of [[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol?
[[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol has a molecular weight of 197.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol is sourced from PubChem (CID 174089339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).