methyl N'-(cyclohexylcarbamoyl)carbamimidothioate

C9H17N3OS — CID 13381776

IUPACmethyl N'-(cyclohexylcarbamoyl)carbamimidothioate
SMILESCS/C(N)=N/C(=O)NC1CCCCC1
InChIInChI=1S/C9H17N3OS/c1-14-8(10)12-9(13)11-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H3,10,11,12,13)
InChIKeyMJYWDLIPNZPPQK-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.71
Rot. Bonds1

About methyl N'-(cyclohexylcarbamoyl)carbamimidothioate

methyl N'-(cyclohexylcarbamoyl)carbamimidothioate (PubChem CID 13381776) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is methyl N'-(cyclohexylcarbamoyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(cyclohexylcarbamoyl)carbamimidothioate
PubChem CID13381776
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Namemethyl N'-(cyclohexylcarbamoyl)carbamimidothioate
SMILESCS/C(N)=N/C(=O)NC1CCCCC1
InChIInChI=1S/C9H17N3OS/c1-14-8(10)12-9(13)11-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H3,10,11,12,13)
InChIKeyMJYWDLIPNZPPQK-UHFFFAOYSA-N
XLogP1.71
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.71
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

S-methyl N-cyclohexylcarbamothioate
CID 3710575
cyclohexylurea;methanamine
CID 142108304
[3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate
CID 77060099
1-N,4-N-dicyclohexylcyclohexane-1,4-dicarboxamide
CID 2982201
N-cycloheptylcycloheptanecarboxamide
CID 129091005
cyclobutylurea;ethane
CID 145319429
N-cyclodecylcyclododecanecarboxamide
CID 135182352
N-cyclohexyl-2-silylpropanamide
CID 123581134
(3E)-1-cyclopentyl-3-(propan-2-ylcarbamoylimino)urea
CID 21045222
1-cyclobutyl-3-cyclohexylurea
CID 17217147
1,3-dicyclohexyl-2-methylguanidine;hydrochloride
CID 14771735
methyl N-cyclohexadecylcarbamate
CID 131977131

Frequently Asked Questions

What is the IUPAC name of methyl N'-(cyclohexylcarbamoyl)carbamimidothioate?
The IUPAC name of methyl N'-(cyclohexylcarbamoyl)carbamimidothioate (CID 13381776) is methyl N'-(cyclohexylcarbamoyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(cyclohexylcarbamoyl)carbamimidothioate?
The canonical SMILES for methyl N'-(cyclohexylcarbamoyl)carbamimidothioate is CS/C(N)=N/C(=O)NC1CCCCC1.
What is the InChIKey of methyl N'-(cyclohexylcarbamoyl)carbamimidothioate?
The InChIKey is MJYWDLIPNZPPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-14-8(10)12-9(13)11-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H3,10,11,12,13).
What are the key properties of methyl N'-(cyclohexylcarbamoyl)carbamimidothioate?
methyl N'-(cyclohexylcarbamoyl)carbamimidothioate has a molecular weight of 215.32 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(cyclohexylcarbamoyl)carbamimidothioate is sourced from PubChem (CID 13381776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).