3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol

C12H21NS — CID 155053640

IUPAC3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol
SMILESC/C=C(C)\C(C=C(C)C)=N\CCCS
InChIInChI=1S/C12H21NS/c1-5-11(4)12(9-10(2)3)13-7-6-8-14/h5,9,14H,6-8H2,1-4H3/b11-5-,13-12+
InChIKeyPUMDYVCZJQTOAG-PNAHKVQYSA-N
MW211.37 g/mol
LogP3.68
Rot. Bonds5

About 3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol

3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol (PubChem CID 155053640) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol.

Molecular Properties

Compound Name3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol
PubChem CID155053640
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol
SMILESC/C=C(C)\C(C=C(C)C)=N\CCCS
InChIInChI=1S/C12H21NS/c1-5-11(4)12(9-10(2)3)13-7-6-8-14/h5,9,14H,6-8H2,1-4H3/b11-5-,13-12+
InChIKeyPUMDYVCZJQTOAG-PNAHKVQYSA-N
XLogP3.68
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol?
The IUPAC name of 3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol (CID 155053640) is 3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol.
What is the SMILES notation for 3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol?
The canonical SMILES for 3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol is C/C=C(C)\C(C=C(C)C)=N\CCCS.
What is the InChIKey of 3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol?
The InChIKey is PUMDYVCZJQTOAG-PNAHKVQYSA-N. The full InChI is InChI=1S/C12H21NS/c1-5-11(4)12(9-10(2)3)13-7-6-8-14/h5,9,14H,6-8H2,1-4H3/b11-5-,13-12+.
What are the key properties of 3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol?
3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol has a molecular weight of 211.37 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol is sourced from PubChem (CID 155053640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).