methyl N'-propylcarbamimidothioate;hydroiodide

C5H13IN2S — CID 21400264

IUPACmethyl N'-propylcarbamimidothioate;hydroiodide
SMILESCCC/N=C(/N)SC.I
InChIInChI=1S/C5H12N2S.HI/c1-3-4-7-5(6)8-2;/h3-4H2,1-2H3,(H2,6,7);1H
InChIKeyXNVBVEUUKLZRAR-UHFFFAOYSA-N
MW260.14 g/mol
LogP1.69
Rot. Bonds2

About methyl N'-propylcarbamimidothioate;hydroiodide

methyl N'-propylcarbamimidothioate;hydroiodide (PubChem CID 21400264) has the molecular formula C5H13IN2S and a molecular weight of 260.14 g/mol. Its IUPAC name is methyl N'-propylcarbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-propylcarbamimidothioate;hydroiodide
PubChem CID21400264
Molecular FormulaC5H13IN2S
Molecular Weight260.14 g/mol
Exact Mass259.98
IUPAC Namemethyl N'-propylcarbamimidothioate;hydroiodide
SMILESCCC/N=C(/N)SC.I
InChIInChI=1S/C5H12N2S.HI/c1-3-4-7-5(6)8-2;/h3-4H2,1-2H3,(H2,6,7);1H
InChIKeyXNVBVEUUKLZRAR-UHFFFAOYSA-N
XLogP1.69
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.14
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 544920
3-Cyano-1-butyl-2-methylisothiourea
CID 2761296
methyl N'-butylcarbamimidothioate
CID 446223
2,2,2-trifluoroethyl-S-methylisothiourea hydroiodide
CID 20202853
(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 7067727
(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 7601792
methyl N-cyano-N'-propylcarbamimidothioate
CID 13045204
N-ethyl-S-methyl-isothiourea
CID 13301348
1-Ethyl-2-methylisothiourea hydroiodide
CID 13301349
N-cyclopropyl-S-methylisothiourea hydroiodide
CID 18622014
methyl N'-cyclopropylcarbamimidothioate
CID 18622015
propyl N'-ethylcarbamimidothioate
CID 19799719

Frequently Asked Questions

What is the IUPAC name of methyl N'-propylcarbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-propylcarbamimidothioate;hydroiodide (CID 21400264) is methyl N'-propylcarbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-propylcarbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-propylcarbamimidothioate;hydroiodide is CCC/N=C(/N)SC.I.
What is the InChIKey of methyl N'-propylcarbamimidothioate;hydroiodide?
The InChIKey is XNVBVEUUKLZRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2S.HI/c1-3-4-7-5(6)8-2;/h3-4H2,1-2H3,(H2,6,7);1H.
What are the key properties of methyl N'-propylcarbamimidothioate;hydroiodide?
methyl N'-propylcarbamimidothioate;hydroiodide has a molecular weight of 260.14 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-propylcarbamimidothioate;hydroiodide is sourced from PubChem (CID 21400264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).