(3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol

C10H19NS — CID 131981081

IUPAC(3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol
SMILESC/C=C(\C=C/C(C)S)NC(C)C
InChIInChI=1S/C10H19NS/c1-5-10(11-8(2)3)7-6-9(4)12/h5-9,11-12H,1-4H3/b7-6-,10-5+
InChIKeyYXNVLASRGMOVAP-JQEGGOPCSA-N
MW185.34 g/mol
LogP2.76
Rot. Bonds4

About (3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol

(3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol (PubChem CID 131981081) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is (3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol.

Molecular Properties

Compound Name(3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol
PubChem CID131981081
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name(3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol
SMILESC/C=C(\C=C/C(C)S)NC(C)C
InChIInChI=1S/C10H19NS/c1-5-10(11-8(2)3)7-6-9(4)12/h5-9,11-12H,1-4H3/b7-6-,10-5+
InChIKeyYXNVLASRGMOVAP-JQEGGOPCSA-N
XLogP2.76
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.76
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

2-Thiomethyldihydropyridine
CID 129792855
(1E)-1-[(2E)-2-prop-2-enylidenethiomorpholin-3-ylidene]propan-2-amine
CID 88266701
(4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol
CID 88578742
(Z)-2-amino-2-[4-(ethylamino)cyclohexa-2,4-dien-1-yl]ethenethiol
CID 89425991
1-(6-Methylhepta-3,5-dien-2-ylamino)ethanethiol
CID 123940785
(2Z,4E)-N-ethylhepta-2,4-dien-4-amine
CID 124112753
(3E)-N-propan-2-ylhexa-1,3-dien-2-amine
CID 126487478
(2E,4Z)-N-[(2R,3Z,5Z)-hepta-3,5-dien-2-yl]hepta-2,4-dien-2-amine
CID 126713539
(E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol
CID 126727999
(Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol
CID 126728026
2,6-Dimethyl-1,2-dihydropyridine-4-thiol
CID 126728250
(Z)-N-buta-1,3-dien-2-ylhex-3-en-2-amine
CID 129272798

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol?
The IUPAC name of (3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol (CID 131981081) is (3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol.
What is the SMILES notation for (3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol?
The canonical SMILES for (3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol is C/C=C(\C=C/C(C)S)NC(C)C.
What is the InChIKey of (3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol?
The InChIKey is YXNVLASRGMOVAP-JQEGGOPCSA-N. The full InChI is InChI=1S/C10H19NS/c1-5-10(11-8(2)3)7-6-9(4)12/h5-9,11-12H,1-4H3/b7-6-,10-5+.
What are the key properties of (3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol?
(3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol has a molecular weight of 185.34 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol is sourced from PubChem (CID 131981081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).