1-[(3-hydroxycyclohexyl)methyl]-3-(methylideneamino)urea

C9H17N3O2 — CID 146626310

IUPAC1-[(3-hydroxycyclohexyl)methyl]-3-(methylideneamino)urea
SMILESC=NNC(=O)NCC1CCCC(O)C1
InChIInChI=1S/C9H17N3O2/c1-10-12-9(14)11-6-7-3-2-4-8(13)5-7/h7-8,13H,1-6H2,(H2,11,12,14)
InChIKeyKYJQYVZOAWAFRN-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.45
Rot. Bonds3

About 1-[(3-hydroxycyclohexyl)methyl]-3-(methylideneamino)urea

1-[(3-hydroxycyclohexyl)methyl]-3-(methylideneamino)urea (PubChem CID 146626310) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-[(3-hydroxycyclohexyl)methyl]-3-(methylideneamino)urea.

Molecular Properties

Compound Name1-[(3-hydroxycyclohexyl)methyl]-3-(methylideneamino)urea
PubChem CID146626310
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name1-[(3-hydroxycyclohexyl)methyl]-3-(methylideneamino)urea
SMILESC=NNC(=O)NCC1CCCC(O)C1
InChIInChI=1S/C9H17N3O2/c1-10-12-9(14)11-6-7-3-2-4-8(13)5-7/h7-8,13H,1-6H2,(H2,11,12,14)
InChIKeyKYJQYVZOAWAFRN-UHFFFAOYSA-N
XLogP0.45
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-Hydroxycyclohexyl)methylurea
CID 103708231
4-[(3-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one
CID 106131694

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-(methylideneamino)urea?
The IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-(methylideneamino)urea (CID 146626310) is 1-[(3-hydroxycyclohexyl)methyl]-3-(methylideneamino)urea.
What is the SMILES notation for 1-[(3-hydroxycyclohexyl)methyl]-3-(methylideneamino)urea?
The canonical SMILES for 1-[(3-hydroxycyclohexyl)methyl]-3-(methylideneamino)urea is C=NNC(=O)NCC1CCCC(O)C1.
What is the InChIKey of 1-[(3-hydroxycyclohexyl)methyl]-3-(methylideneamino)urea?
The InChIKey is KYJQYVZOAWAFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-10-12-9(14)11-6-7-3-2-4-8(13)5-7/h7-8,13H,1-6H2,(H2,11,12,14).
What are the key properties of 1-[(3-hydroxycyclohexyl)methyl]-3-(methylideneamino)urea?
1-[(3-hydroxycyclohexyl)methyl]-3-(methylideneamino)urea has a molecular weight of 199.25 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxycyclohexyl)methyl]-3-(methylideneamino)urea is sourced from PubChem (CID 146626310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).