[1-[(3S)-1,2,3,4,5,6,7,8-octahydrophenanthren-3-yl]propylideneamino]urea

C18H25N3O — CID 125115294

IUPAC[1-[(3S)-1,2,3,4,5,6,7,8-octahydrophenanthren-3-yl]propylideneamino]urea
SMILESCCC(=NNC(N)=O)[C@H]1CCc2ccc3c(c2C1)CCCC3
InChIInChI=1S/C18H25N3O/c1-2-17(20-21-18(19)22)14-10-9-13-8-7-12-5-3-4-6-15(12)16(13)11-14/h7-8,14H,2-6,9-11H2,1H3,(H3,19,21,22)/t14-/m0/s1
InChIKeyDPFCBSFBSBYUMO-AWEZNQCLSA-N
MW299.42 g/mol
LogP3.10
Rot. Bonds3

About [1-[(3S)-1,2,3,4,5,6,7,8-octahydrophenanthren-3-yl]propylideneamino]urea

[1-[(3S)-1,2,3,4,5,6,7,8-octahydrophenanthren-3-yl]propylideneamino]urea (PubChem CID 125115294) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is [1-[(3S)-1,2,3,4,5,6,7,8-octahydrophenanthren-3-yl]propylideneamino]urea.

Molecular Properties

Compound Name[1-[(3S)-1,2,3,4,5,6,7,8-octahydrophenanthren-3-yl]propylideneamino]urea
PubChem CID125115294
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name[1-[(3S)-1,2,3,4,5,6,7,8-octahydrophenanthren-3-yl]propylideneamino]urea
SMILESCCC(=NNC(N)=O)[C@H]1CCc2ccc3c(c2C1)CCCC3
InChIInChI=1S/C18H25N3O/c1-2-17(20-21-18(19)22)14-10-9-13-8-7-12-5-3-4-6-15(12)16(13)11-14/h7-8,14H,2-6,9-11H2,1H3,(H3,19,21,22)/t14-/m0/s1
InChIKeyDPFCBSFBSBYUMO-AWEZNQCLSA-N
XLogP3.10
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1,2,3,4,5,6,7,8-octahydrophenanthren-3-yl]propylideneamino]urea?
The IUPAC name of [1-[(3S)-1,2,3,4,5,6,7,8-octahydrophenanthren-3-yl]propylideneamino]urea (CID 125115294) is [1-[(3S)-1,2,3,4,5,6,7,8-octahydrophenanthren-3-yl]propylideneamino]urea.
What is the SMILES notation for [1-[(3S)-1,2,3,4,5,6,7,8-octahydrophenanthren-3-yl]propylideneamino]urea?
The canonical SMILES for [1-[(3S)-1,2,3,4,5,6,7,8-octahydrophenanthren-3-yl]propylideneamino]urea is CCC(=NNC(N)=O)[C@H]1CCc2ccc3c(c2C1)CCCC3.
What is the InChIKey of [1-[(3S)-1,2,3,4,5,6,7,8-octahydrophenanthren-3-yl]propylideneamino]urea?
The InChIKey is DPFCBSFBSBYUMO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O/c1-2-17(20-21-18(19)22)14-10-9-13-8-7-12-5-3-4-6-15(12)16(13)11-14/h7-8,14H,2-6,9-11H2,1H3,(H3,19,21,22)/t14-/m0/s1.
What are the key properties of [1-[(3S)-1,2,3,4,5,6,7,8-octahydrophenanthren-3-yl]propylideneamino]urea?
[1-[(3S)-1,2,3,4,5,6,7,8-octahydrophenanthren-3-yl]propylideneamino]urea has a molecular weight of 299.42 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1,2,3,4,5,6,7,8-octahydrophenanthren-3-yl]propylideneamino]urea is sourced from PubChem (CID 125115294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).