[methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol

C8H16N2S — CID 164812818

IUPAC[methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol
SMILESC/N=C(C)/C=C(/C)N(C)CS
InChIInChI=1S/C8H16N2S/c1-7(9-3)5-8(2)10(4)6-11/h5,11H,6H2,1-4H3/b8-5-,9-7+
InChIKeyASMCCFAWHGMJIQ-ANVCMGODSA-N
MW172.30 g/mol
LogP1.80
Rot. Bonds3

About [methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol

[methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol (PubChem CID 164812818) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is [methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol.

Molecular Properties

Compound Name[methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol
PubChem CID164812818
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name[methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol
SMILESC/N=C(C)/C=C(/C)N(C)CS
InChIInChI=1S/C8H16N2S/c1-7(9-3)5-8(2)10(4)6-11/h5,11H,6H2,1-4H3/b8-5-,9-7+
InChIKeyASMCCFAWHGMJIQ-ANVCMGODSA-N
XLogP1.80
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.80
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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Related Compounds

(Z)-N,N-dimethyl-4-methyliminopent-2-en-2-amine
CID 59782212
N,N-dimethyl-4-methyliminopent-2-en-2-amine
CID 72560398
Methyl-pent-3-en-2-ylidene-prop-1-en-2-ylazanium
CID 123554348
Ethyl-[4-[ethyl(methyl)amino]pent-3-en-2-ylidene]-methylazanium
CID 123564650
1,4,6-trimethyl-2H-pyrimidine-2-thiol
CID 145284132
CID 164812812
CID 164812812
[tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol
CID 164812813
CID 164812828
CID 164812828
[methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol
CID 164812829
CID 164812830
CID 164812830
CID 164812843
CID 164812843
[ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol
CID 164812858

Frequently Asked Questions

What is the IUPAC name of [methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol?
The IUPAC name of [methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol (CID 164812818) is [methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol.
What is the SMILES notation for [methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol?
The canonical SMILES for [methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol is C/N=C(C)/C=C(/C)N(C)CS.
What is the InChIKey of [methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol?
The InChIKey is ASMCCFAWHGMJIQ-ANVCMGODSA-N. The full InChI is InChI=1S/C8H16N2S/c1-7(9-3)5-8(2)10(4)6-11/h5,11H,6H2,1-4H3/b8-5-,9-7+.
What are the key properties of [methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol?
[methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol has a molecular weight of 172.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol is sourced from PubChem (CID 164812818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).