1-(cyclohexen-1-yl)-3-methylurea;O-methyl N-(dimethylaminomethylidene)carbamothioate

C13H24N4O2S — CID 173452798

IUPAC1-(cyclohexen-1-yl)-3-methylurea;O-methyl N-(dimethylaminomethylidene)carbamothioate
SMILESCNC(=O)NC1=CCCCC1.COC(=S)N=CN(C)C
InChIInChI=1S/C8H14N2O.C5H10N2OS/c1-9-8(11)10-7-5-3-2-4-6-7;1-7(2)4-6-5(9)8-3/h5H,2-4,6H2,1H3,(H2,9,10,11);4H,1-3H3
InChIKeyBBTTYSPFUAIGRX-UHFFFAOYSA-N
MW300.43 g/mol
LogP1.88
Rot. Bonds2

About 1-(cyclohexen-1-yl)-3-methylurea;O-methyl N-(dimethylaminomethylidene)carbamothioate

1-(cyclohexen-1-yl)-3-methylurea;O-methyl N-(dimethylaminomethylidene)carbamothioate (PubChem CID 173452798) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-3-methylurea;O-methyl N-(dimethylaminomethylidene)carbamothioate.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-3-methylurea;O-methyl N-(dimethylaminomethylidene)carbamothioate
PubChem CID173452798
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name1-(cyclohexen-1-yl)-3-methylurea;O-methyl N-(dimethylaminomethylidene)carbamothioate
SMILESCNC(=O)NC1=CCCCC1.COC(=S)N=CN(C)C
InChIInChI=1S/C8H14N2O.C5H10N2OS/c1-9-8(11)10-7-5-3-2-4-6-7;1-7(2)4-6-5(9)8-3/h5H,2-4,6H2,1H3,(H2,9,10,11);4H,1-3H3
InChIKeyBBTTYSPFUAIGRX-UHFFFAOYSA-N
XLogP1.88
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 51.88
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

cycloocten-1-ylurea
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3-amino-N-(cyclohexen-1-yl)-N'-methylprop-2-enimidamide
CID 175627382
N-(cyclopenten-1-yl)prop-2-enamide
CID 130013506
methyl 2-(cyclohexen-1-yl)acetate
CID 11051874
(cyclohexen-1-ylamino) N-(2,6-dimethylphenyl)carbamate
CID 117060208
1-(cyclohepten-1-yl)-2-methylhydrazine
CID 19049041
N-(cyclopenten-1-yl)but-2-ynamide
CID 140985868
methyl cyclododecene-1-carboxylate
CID 54564642
1,2-di(cyclohexen-1-yl)hydrazine
CID 162410635
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methylbutyl)urea
CID 110299684

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-3-methylurea;O-methyl N-(dimethylaminomethylidene)carbamothioate?
The IUPAC name of 1-(cyclohexen-1-yl)-3-methylurea;O-methyl N-(dimethylaminomethylidene)carbamothioate (CID 173452798) is 1-(cyclohexen-1-yl)-3-methylurea;O-methyl N-(dimethylaminomethylidene)carbamothioate.
What is the SMILES notation for 1-(cyclohexen-1-yl)-3-methylurea;O-methyl N-(dimethylaminomethylidene)carbamothioate?
The canonical SMILES for 1-(cyclohexen-1-yl)-3-methylurea;O-methyl N-(dimethylaminomethylidene)carbamothioate is CNC(=O)NC1=CCCCC1.COC(=S)N=CN(C)C.
What is the InChIKey of 1-(cyclohexen-1-yl)-3-methylurea;O-methyl N-(dimethylaminomethylidene)carbamothioate?
The InChIKey is BBTTYSPFUAIGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O.C5H10N2OS/c1-9-8(11)10-7-5-3-2-4-6-7;1-7(2)4-6-5(9)8-3/h5H,2-4,6H2,1H3,(H2,9,10,11);4H,1-3H3.
What are the key properties of 1-(cyclohexen-1-yl)-3-methylurea;O-methyl N-(dimethylaminomethylidene)carbamothioate?
1-(cyclohexen-1-yl)-3-methylurea;O-methyl N-(dimethylaminomethylidene)carbamothioate has a molecular weight of 300.43 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-3-methylurea;O-methyl N-(dimethylaminomethylidene)carbamothioate is sourced from PubChem (CID 173452798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).