(Z)-4,7-diamino-5-methylhept-2-ene-3-thiol

C8H18N2S — CID 89154085

IUPAC(Z)-4,7-diamino-5-methylhept-2-ene-3-thiol
SMILESC/C=C(\S)C(N)C(C)CCN
InChIInChI=1S/C8H18N2S/c1-3-7(11)8(10)6(2)4-5-9/h3,6,8,11H,4-5,9-10H2,1-2H3/b7-3-
InChIKeyKRTXZUGLIZGGHT-CLTKARDFSA-N
MW174.31 g/mol
LogP1.13
Rot. Bonds4

About (Z)-4,7-diamino-5-methylhept-2-ene-3-thiol

(Z)-4,7-diamino-5-methylhept-2-ene-3-thiol (PubChem CID 89154085) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is (Z)-4,7-diamino-5-methylhept-2-ene-3-thiol.

Molecular Properties

Compound Name(Z)-4,7-diamino-5-methylhept-2-ene-3-thiol
PubChem CID89154085
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name(Z)-4,7-diamino-5-methylhept-2-ene-3-thiol
SMILESC/C=C(\S)C(N)C(C)CCN
InChIInChI=1S/C8H18N2S/c1-3-7(11)8(10)6(2)4-5-9/h3,6,8,11H,4-5,9-10H2,1-2H3/b7-3-
InChIKeyKRTXZUGLIZGGHT-CLTKARDFSA-N
XLogP1.13
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4,7-diamino-5-methylhept-2-ene-3-thiol?
The IUPAC name of (Z)-4,7-diamino-5-methylhept-2-ene-3-thiol (CID 89154085) is (Z)-4,7-diamino-5-methylhept-2-ene-3-thiol.
What is the SMILES notation for (Z)-4,7-diamino-5-methylhept-2-ene-3-thiol?
The canonical SMILES for (Z)-4,7-diamino-5-methylhept-2-ene-3-thiol is C/C=C(\S)C(N)C(C)CCN.
What is the InChIKey of (Z)-4,7-diamino-5-methylhept-2-ene-3-thiol?
The InChIKey is KRTXZUGLIZGGHT-CLTKARDFSA-N. The full InChI is InChI=1S/C8H18N2S/c1-3-7(11)8(10)6(2)4-5-9/h3,6,8,11H,4-5,9-10H2,1-2H3/b7-3-.
What are the key properties of (Z)-4,7-diamino-5-methylhept-2-ene-3-thiol?
(Z)-4,7-diamino-5-methylhept-2-ene-3-thiol has a molecular weight of 174.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,7-diamino-5-methylhept-2-ene-3-thiol is sourced from PubChem (CID 89154085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).