chloro carbamimidothioate

CH3ClN2S — CID 18343918

IUPACchloro carbamimidothioate
SMILES[H]/N=C(/N)SCl
InChIInChI=1S/CH3ClN2S/c2-5-1(3)4/h(H3,3,4)
InChIKeyBRCNPOJREZDVPT-UHFFFAOYSA-N
MW110.57 g/mol
LogP0.77
Rot. Bonds

About chloro carbamimidothioate

chloro carbamimidothioate (PubChem CID 18343918) has the molecular formula CH3ClN2S and a molecular weight of 110.57 g/mol. Its IUPAC name is chloro carbamimidothioate.

Molecular Properties

Compound Namechloro carbamimidothioate
PubChem CID18343918
Molecular FormulaCH3ClN2S
Molecular Weight110.57 g/mol
Exact Mass109.97
IUPAC Namechloro carbamimidothioate
SMILES[H]/N=C(/N)SCl
InChIInChI=1S/CH3ClN2S/c2-5-1(3)4/h(H3,3,4)
InChIKeyBRCNPOJREZDVPT-UHFFFAOYSA-N
XLogP0.77
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.57
LogP ≤ 50.77
H-Bond Donors ≤ 52
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

methanol;methyl carbamimidothioate
CID 174859349
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
(2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
CID 68874096
[hydroxy-(imino-λ4-sulfanylidene)methyl] carbamimidothioate
CID 150828738
1-hydroxyethyl carbamimidothioate
CID 19790650
formic acid;methyl carbamimidothioate
CID 174666665
3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide
CID 117062342
carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid
CID 4318478
carbamimidoyl N,N-dimethylcarbamimidothioate
CID 55291171
methyl carbamimidothioate sulfate
CID 21115369
diethylamino carbamimidothioate
CID 150672917
(3,5-dichloro-4-pyridinyl) carbamimidothioate
CID 134105111

Frequently Asked Questions

What is the IUPAC name of chloro carbamimidothioate?
The IUPAC name of chloro carbamimidothioate (CID 18343918) is chloro carbamimidothioate.
What is the SMILES notation for chloro carbamimidothioate?
The canonical SMILES for chloro carbamimidothioate is [H]/N=C(/N)SCl.
What is the InChIKey of chloro carbamimidothioate?
The InChIKey is BRCNPOJREZDVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3ClN2S/c2-5-1(3)4/h(H3,3,4).
What are the key properties of chloro carbamimidothioate?
chloro carbamimidothioate has a molecular weight of 110.57 g/mol, XLogP of 0.77, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro carbamimidothioate is sourced from PubChem (CID 18343918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).