1-[(Z)-[(4S)-4-(methylamino)-6-oxoheptylidene]amino]-3-phenylurea

C15H22N4O2 — CID 135189828

IUPAC1-[(Z)-[(4S)-4-(methylamino)-6-oxoheptylidene]amino]-3-phenylurea
SMILESCN[C@@H](CC/C=N\NC(=O)Nc1ccccc1)CC(C)=O
InChIInChI=1S/C15H22N4O2/c1-12(20)11-14(16-2)9-6-10-17-19-15(21)18-13-7-4-3-5-8-13/h3-5,7-8,10,14,16H,6,9,11H2,1-2H3,(H2,18,19,21)/b17-10-/t14-/m0/s1
InChIKeyFIJULNJXXKGQAM-XGHPXPSOSA-N
MW290.37 g/mol
LogP2.14
Rot. Bonds8

About 1-[(Z)-[(4S)-4-(methylamino)-6-oxoheptylidene]amino]-3-phenylurea

1-[(Z)-[(4S)-4-(methylamino)-6-oxoheptylidene]amino]-3-phenylurea (PubChem CID 135189828) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-[(Z)-[(4S)-4-(methylamino)-6-oxoheptylidene]amino]-3-phenylurea.

Molecular Properties

Compound Name1-[(Z)-[(4S)-4-(methylamino)-6-oxoheptylidene]amino]-3-phenylurea
PubChem CID135189828
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name1-[(Z)-[(4S)-4-(methylamino)-6-oxoheptylidene]amino]-3-phenylurea
SMILESCN[C@@H](CC/C=N\NC(=O)Nc1ccccc1)CC(C)=O
InChIInChI=1S/C15H22N4O2/c1-12(20)11-14(16-2)9-6-10-17-19-15(21)18-13-7-4-3-5-8-13/h3-5,7-8,10,14,16H,6,9,11H2,1-2H3,(H2,18,19,21)/b17-10-/t14-/m0/s1
InChIKeyFIJULNJXXKGQAM-XGHPXPSOSA-N
XLogP2.14
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(Z)-[(4S)-4-(methylamino)-6-oxoheptylidene]amino]-3-phenylurea?
The IUPAC name of 1-[(Z)-[(4S)-4-(methylamino)-6-oxoheptylidene]amino]-3-phenylurea (CID 135189828) is 1-[(Z)-[(4S)-4-(methylamino)-6-oxoheptylidene]amino]-3-phenylurea.
What is the SMILES notation for 1-[(Z)-[(4S)-4-(methylamino)-6-oxoheptylidene]amino]-3-phenylurea?
The canonical SMILES for 1-[(Z)-[(4S)-4-(methylamino)-6-oxoheptylidene]amino]-3-phenylurea is CN[C@@H](CC/C=N\NC(=O)Nc1ccccc1)CC(C)=O.
What is the InChIKey of 1-[(Z)-[(4S)-4-(methylamino)-6-oxoheptylidene]amino]-3-phenylurea?
The InChIKey is FIJULNJXXKGQAM-XGHPXPSOSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-12(20)11-14(16-2)9-6-10-17-19-15(21)18-13-7-4-3-5-8-13/h3-5,7-8,10,14,16H,6,9,11H2,1-2H3,(H2,18,19,21)/b17-10-/t14-/m0/s1.
What are the key properties of 1-[(Z)-[(4S)-4-(methylamino)-6-oxoheptylidene]amino]-3-phenylurea?
1-[(Z)-[(4S)-4-(methylamino)-6-oxoheptylidene]amino]-3-phenylurea has a molecular weight of 290.37 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(4S)-4-(methylamino)-6-oxoheptylidene]amino]-3-phenylurea is sourced from PubChem (CID 135189828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).