[methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol

C9H18N2S — CID 164812829

IUPAC[methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol
SMILESCC/C(=C/C(C)=N/C)N(C)CS
InChIInChI=1S/C9H18N2S/c1-5-9(11(4)7-12)6-8(2)10-3/h6,12H,5,7H2,1-4H3/b9-6-,10-8+
InChIKeySATJYOSGTQQIGW-NULKZJHKSA-N
MW186.32 g/mol
LogP2.19
Rot. Bonds4

About [methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol

[methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol (PubChem CID 164812829) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is [methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol.

Molecular Properties

Compound Name[methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol
PubChem CID164812829
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name[methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol
SMILESCC/C(=C/C(C)=N/C)N(C)CS
InChIInChI=1S/C9H18N2S/c1-5-9(11(4)7-12)6-8(2)10-3/h6,12H,5,7H2,1-4H3/b9-6-,10-8+
InChIKeySATJYOSGTQQIGW-NULKZJHKSA-N
XLogP2.19
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 [methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol?
The IUPAC name of [methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol (CID 164812829) is [methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol.
What is the SMILES notation for [methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol?
The canonical SMILES for [methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol is CC/C(=C/C(C)=N/C)N(C)CS.
What is the InChIKey of [methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol?
The InChIKey is SATJYOSGTQQIGW-NULKZJHKSA-N. The full InChI is InChI=1S/C9H18N2S/c1-5-9(11(4)7-12)6-8(2)10-3/h6,12H,5,7H2,1-4H3/b9-6-,10-8+.
What are the key properties of [methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol?
[methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol has a molecular weight of 186.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol is sourced from PubChem (CID 164812829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).