methyl N-cyano-N'-propan-2-ylcarbamimidothioate

C6H11N3S — CID 537571

IUPACmethyl N-cyano-N'-propan-2-ylcarbamimidothioate
SMILESCS/C(=N\C(C)C)NC#N
InChIInChI=1S/C6H11N3S/c1-5(2)9-6(10-3)8-4-7/h5H,1-3H3,(H,8,9)
InChIKeyBRDZPPATOYKRKL-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.18
Rot. Bonds1

About methyl N-cyano-N'-propan-2-ylcarbamimidothioate

methyl N-cyano-N'-propan-2-ylcarbamimidothioate (PubChem CID 537571) has the molecular formula C6H11N3S and a molecular weight of 157.24 g/mol. Its IUPAC name is methyl N-cyano-N'-propan-2-ylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-propan-2-ylcarbamimidothioate
PubChem CID537571
Molecular FormulaC6H11N3S
Molecular Weight157.24 g/mol
Exact Mass157.07
IUPAC Namemethyl N-cyano-N'-propan-2-ylcarbamimidothioate
SMILESCS/C(=N\C(C)C)NC#N
InChIInChI=1S/C6H11N3S/c1-5(2)9-6(10-3)8-4-7/h5H,1-3H3,(H,8,9)
InChIKeyBRDZPPATOYKRKL-UHFFFAOYSA-N
XLogP1.18
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-Cyano-1-butyl-2-methylisothiourea
CID 2761296
methyl N-cyano-N'-(4,4,4-trifluorobutan-2-yl)carbamimidothioate
CID 105935684
methyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate
CID 127011547
methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate
CID 130504303
Methyl N'-cyano-N-(1,2,2-trimethylpropyl)imidothiocarbamate
CID 4342641
1-Ethyl-2-methyl-3-cyanoisothiourea
CID 4778776
methyl N'-tert-butyl-N-cyanocarbamimidothioate
CID 12622367
methyl N-cyano-N'-propylcarbamimidothioate
CID 13045204
methyl N'-methyl-N-propan-2-ylcarbamimidothioate
CID 13077127
methyl N'-cyclopropylcarbamimidothioate
CID 18622015
N-(2-Butyn-1-yl)-N'-cyano-S-methylisothiourea
CID 20458641
methyl N'-but-3-yn-2-yl-N-cyanocarbamimidothioate
CID 21315765

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-propan-2-ylcarbamimidothioate?
The IUPAC name of methyl N-cyano-N'-propan-2-ylcarbamimidothioate (CID 537571) is methyl N-cyano-N'-propan-2-ylcarbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-propan-2-ylcarbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-propan-2-ylcarbamimidothioate is CS/C(=N\C(C)C)NC#N.
What is the InChIKey of methyl N-cyano-N'-propan-2-ylcarbamimidothioate?
The InChIKey is BRDZPPATOYKRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S/c1-5(2)9-6(10-3)8-4-7/h5H,1-3H3,(H,8,9).
What are the key properties of methyl N-cyano-N'-propan-2-ylcarbamimidothioate?
methyl N-cyano-N'-propan-2-ylcarbamimidothioate has a molecular weight of 157.24 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-propan-2-ylcarbamimidothioate is sourced from PubChem (CID 537571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).