prop-2-enyl N-carbamimidoyl-N'-propan-2-ylcarbamimidothioate;hydrochloride

C8H17ClN4S — CID 176518910

IUPACprop-2-enyl N-carbamimidoyl-N'-propan-2-ylcarbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(=N/C(C)C)SCC=C
InChIInChI=1S/C8H16N4S.ClH/c1-4-5-13-8(11-6(2)3)12-7(9)10;/h4,6H,1,5H2,2-3H3,(H4,9,10,11,12);1H
InChIKeyGTMXYNQPPOYVGV-UHFFFAOYSA-N
MW236.77 g/mol
LogP1.57
Rot. Bonds3

About prop-2-enyl N-carbamimidoyl-N'-propan-2-ylcarbamimidothioate;hydrochloride

prop-2-enyl N-carbamimidoyl-N'-propan-2-ylcarbamimidothioate;hydrochloride (PubChem CID 176518910) has the molecular formula C8H17ClN4S and a molecular weight of 236.77 g/mol. Its IUPAC name is prop-2-enyl N-carbamimidoyl-N'-propan-2-ylcarbamimidothioate;hydrochloride.

Molecular Properties

Compound Nameprop-2-enyl N-carbamimidoyl-N'-propan-2-ylcarbamimidothioate;hydrochloride
PubChem CID176518910
Molecular FormulaC8H17ClN4S
Molecular Weight236.77 g/mol
Exact Mass236.09
IUPAC Nameprop-2-enyl N-carbamimidoyl-N'-propan-2-ylcarbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(=N/C(C)C)SCC=C
InChIInChI=1S/C8H16N4S.ClH/c1-4-5-13-8(11-6(2)3)12-7(9)10;/h4,6H,1,5H2,2-3H3,(H4,9,10,11,12);1H
InChIKeyGTMXYNQPPOYVGV-UHFFFAOYSA-N
XLogP1.57
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.77
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-carbamimidoylguanidine;prop-1-ene
CID 176521577
bis(1-carbamimidoylguanidine);dihydrochloride
CID 176545553
1-carbamimidoyl-2-(3-methylbutyl)guanidine
CID 176524871
prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate
CID 173402457
2-[1-[[amino(carbamimidamido)methylidene]amino]propyl]-1-carbamimidoylguanidine
CID 176524679
1-carbamimidoyl-2-[1-(dimethylamino)propan-2-yl]guanidine
CID 176520724
1-carbamimidoyl-2-methylguanidine;hydrochloride
CID 176516778
1-carbamimidoylguanidine;ethane;dihydrate
CID 176527155
1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride
CID 176522828
1-carbamimidoylguanidine;methane
CID 176544517
tris(1-carbamimidoylguanidine);cobalt(3+)
CID 135534766
prop-2-enyl N'-propylcarbamimidothioate;hydrochloride
CID 130978662

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-carbamimidoyl-N'-propan-2-ylcarbamimidothioate;hydrochloride?
The IUPAC name of prop-2-enyl N-carbamimidoyl-N'-propan-2-ylcarbamimidothioate;hydrochloride (CID 176518910) is prop-2-enyl N-carbamimidoyl-N'-propan-2-ylcarbamimidothioate;hydrochloride.
What is the SMILES notation for prop-2-enyl N-carbamimidoyl-N'-propan-2-ylcarbamimidothioate;hydrochloride?
The canonical SMILES for prop-2-enyl N-carbamimidoyl-N'-propan-2-ylcarbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)N/C(=N/C(C)C)SCC=C.
What is the InChIKey of prop-2-enyl N-carbamimidoyl-N'-propan-2-ylcarbamimidothioate;hydrochloride?
The InChIKey is GTMXYNQPPOYVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S.ClH/c1-4-5-13-8(11-6(2)3)12-7(9)10;/h4,6H,1,5H2,2-3H3,(H4,9,10,11,12);1H.
What are the key properties of prop-2-enyl N-carbamimidoyl-N'-propan-2-ylcarbamimidothioate;hydrochloride?
prop-2-enyl N-carbamimidoyl-N'-propan-2-ylcarbamimidothioate;hydrochloride has a molecular weight of 236.77 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-carbamimidoyl-N'-propan-2-ylcarbamimidothioate;hydrochloride is sourced from PubChem (CID 176518910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).