1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea

C14H28N2O2S — CID 111435245

IUPAC1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea
SMILESCSCCCCNC(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C14H28N2O2S/c1-19-11-7-6-10-15-13(17)16-12-14(18)8-4-2-3-5-9-14/h18H,2-12H2,1H3,(H2,15,16,17)
InChIKeyPJAXJQDYJCYKRF-UHFFFAOYSA-N
MW288.46 g/mol
LogP2.51
Rot. Bonds7

About 1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea

1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea (PubChem CID 111435245) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea.

Molecular Properties

Compound Name1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea
PubChem CID111435245
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Name1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea
SMILESCSCCCCNC(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C14H28N2O2S/c1-19-11-7-6-10-15-13(17)16-12-14(18)8-4-2-3-5-9-14/h18H,2-12H2,1H3,(H2,15,16,17)
InChIKeyPJAXJQDYJCYKRF-UHFFFAOYSA-N
XLogP2.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309790
1-[3-[di(propan-2-yl)amino]propyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111542851
2-[1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexyl]acetic acid
CID 63959204
4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid
CID 122023208
1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 110936450
1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 111507214
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426633
1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 121499826
1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]urea
CID 111426906
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111986194
1-[(1-hydroxycycloheptyl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea
CID 111426754
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104065

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea?
The IUPAC name of 1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea (CID 111435245) is 1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea.
What is the SMILES notation for 1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea?
The canonical SMILES for 1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea is CSCCCCNC(=O)NCC1(O)CCCCCC1.
What is the InChIKey of 1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea?
The InChIKey is PJAXJQDYJCYKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-19-11-7-6-10-15-13(17)16-12-14(18)8-4-2-3-5-9-14/h18H,2-12H2,1H3,(H2,15,16,17).
What are the key properties of 1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea?
1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea has a molecular weight of 288.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea is sourced from PubChem (CID 111435245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).