methyl N'-propylcarbamimidothioate

C5H12N2S — CID 21400265

IUPACmethyl N'-propylcarbamimidothioate
SMILESCCC/N=C(/N)SC
InChIInChI=1S/C5H12N2S/c1-3-4-7-5(6)8-2/h3-4H2,1-2H3,(H2,6,7)
InChIKeyOPMVWHKFVXEZMR-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.07
Rot. Bonds2

About methyl N'-propylcarbamimidothioate

methyl N'-propylcarbamimidothioate (PubChem CID 21400265) has the molecular formula C5H12N2S and a molecular weight of 132.23 g/mol. Its IUPAC name is methyl N'-propylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-propylcarbamimidothioate
PubChem CID21400265
Molecular FormulaC5H12N2S
Molecular Weight132.23 g/mol
Exact Mass132.07
IUPAC Namemethyl N'-propylcarbamimidothioate
SMILESCCC/N=C(/N)SC
InChIInChI=1S/C5H12N2S/c1-3-4-7-5(6)8-2/h3-4H2,1-2H3,(H2,6,7)
InChIKeyOPMVWHKFVXEZMR-UHFFFAOYSA-N
XLogP1.07
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.07
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'}

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Related Compounds

2-{[(Cyanoimino)(methylthio)methyl]amino}propane
CID 537571
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-Amino-5-methyl-2-thiazoline hydrobromide
CID 129831691
2-fluoroethyl N'-propylcarbamimidothioate
CID 127018377
methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate
CID 130504303
ethyl N'-ethylcarbamimidothioate
CID 426859
1-Ethyl-2-methyl-3-cyanoisothiourea
CID 4778776
(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

Frequently Asked Questions

What is the IUPAC name of methyl N'-propylcarbamimidothioate?
The IUPAC name of methyl N'-propylcarbamimidothioate (CID 21400265) is methyl N'-propylcarbamimidothioate.
What is the SMILES notation for methyl N'-propylcarbamimidothioate?
The canonical SMILES for methyl N'-propylcarbamimidothioate is CCC/N=C(/N)SC.
What is the InChIKey of methyl N'-propylcarbamimidothioate?
The InChIKey is OPMVWHKFVXEZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2S/c1-3-4-7-5(6)8-2/h3-4H2,1-2H3,(H2,6,7).
What are the key properties of methyl N'-propylcarbamimidothioate?
methyl N'-propylcarbamimidothioate has a molecular weight of 132.23 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-propylcarbamimidothioate is sourced from PubChem (CID 21400265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).