2-[cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride

C10H23Cl2N3S — CID 70447108

IUPAC2-[cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)SCCN(C)C1CCCCC1
InChIInChI=1S/C10H21N3S.2ClH/c1-13(7-8-14-10(11)12)9-5-3-2-4-6-9;;/h9H,2-8H2,1H3,(H3,11,12);2*1H
InChIKeyBKDXBFFKRGXEAC-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.72
Rot. Bonds4

About 2-[cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride

2-[cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride (PubChem CID 70447108) has the molecular formula C10H23Cl2N3S and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-[cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride.

Molecular Properties

Compound Name2-[cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride
PubChem CID70447108
Molecular FormulaC10H23Cl2N3S
Molecular Weight288.29 g/mol
Exact Mass287.10
IUPAC Name2-[cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)SCCN(C)C1CCCCC1
InChIInChI=1S/C10H21N3S.2ClH/c1-13(7-8-14-10(11)12)9-5-3-2-4-6-9;;/h9H,2-8H2,1H3,(H3,11,12);2*1H
InChIKeyBKDXBFFKRGXEAC-UHFFFAOYSA-N
XLogP2.72
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride?
The IUPAC name of 2-[cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride (CID 70447108) is 2-[cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride.
What is the SMILES notation for 2-[cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride?
The canonical SMILES for 2-[cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride is Cl.Cl.[H]/N=C(\N)SCCN(C)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride?
The InChIKey is BKDXBFFKRGXEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3S.2ClH/c1-13(7-8-14-10(11)12)9-5-3-2-4-6-9;;/h9H,2-8H2,1H3,(H3,11,12);2*1H.
What are the key properties of 2-[cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride?
2-[cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride has a molecular weight of 288.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride is sourced from PubChem (CID 70447108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).