1-methyl-3-[3-[(3Z)-3-(methyliminohydrazinylidene)propyl]phenyl]urea

C12H17N5O — CID 89305821

IUPAC1-methyl-3-[3-[(3Z)-3-(methyliminohydrazinylidene)propyl]phenyl]urea
SMILESC/N=N/N=C\CCc1cccc(NC(=O)NC)c1
InChIInChI=1S/C12H17N5O/c1-13-12(18)16-11-7-3-5-10(9-11)6-4-8-15-17-14-2/h3,5,7-9H,4,6H2,1-2H3,(H2,13,16,18)/b15-8-,17-14+
InChIKeyGTVRLLAZWPWJAC-DEPQRGGKSA-N
MW247.30 g/mol
LogP2.44
Rot. Bonds5

About 1-methyl-3-[3-[(3Z)-3-(methyliminohydrazinylidene)propyl]phenyl]urea

1-methyl-3-[3-[(3Z)-3-(methyliminohydrazinylidene)propyl]phenyl]urea (PubChem CID 89305821) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-methyl-3-[3-[(3Z)-3-(methyliminohydrazinylidene)propyl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[3-[(3Z)-3-(methyliminohydrazinylidene)propyl]phenyl]urea
PubChem CID89305821
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name1-methyl-3-[3-[(3Z)-3-(methyliminohydrazinylidene)propyl]phenyl]urea
SMILESC/N=N/N=C\CCc1cccc(NC(=O)NC)c1
InChIInChI=1S/C12H17N5O/c1-13-12(18)16-11-7-3-5-10(9-11)6-4-8-15-17-14-2/h3,5,7-9H,4,6H2,1-2H3,(H2,13,16,18)/b15-8-,17-14+
InChIKeyGTVRLLAZWPWJAC-DEPQRGGKSA-N
XLogP2.44
TPSA78.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-aminopropyl)phenyl]-3-methylurea
CID 89494810
1-[3-(chloromethyl)phenyl]-3-methylurea
CID 141126220
2-[3-(methylcarbamoylamino)phenyl]acetic acid;hydrochloride
CID 70623172
[3-(methylcarbamoylamino)phenyl]methyl N-methylcarbamate
CID 134123018
1-methyl-3-phenylurea;propane
CID 142949663
1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea
CID 57286486
1-(4-benzylphenyl)-3-methylurea
CID 145326557
N-methyl-3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanamide
CID 74234598
1-[3-(2-aminoethyl)phenyl]-3-(4-hydroxyphenyl)urea
CID 122453143
1-(4-aminophenyl)-3-[3-(2-hydroxyethyl)phenyl]urea
CID 66721682
1-(3-chlorophenyl)-3-(3-ethylphenyl)urea
CID 3247942
1-(3-ethoxyphenyl)-3-methylurea
CID 115584262

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[(3Z)-3-(methyliminohydrazinylidene)propyl]phenyl]urea?
The IUPAC name of 1-methyl-3-[3-[(3Z)-3-(methyliminohydrazinylidene)propyl]phenyl]urea (CID 89305821) is 1-methyl-3-[3-[(3Z)-3-(methyliminohydrazinylidene)propyl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[3-[(3Z)-3-(methyliminohydrazinylidene)propyl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[3-[(3Z)-3-(methyliminohydrazinylidene)propyl]phenyl]urea is C/N=N/N=C\CCc1cccc(NC(=O)NC)c1.
What is the InChIKey of 1-methyl-3-[3-[(3Z)-3-(methyliminohydrazinylidene)propyl]phenyl]urea?
The InChIKey is GTVRLLAZWPWJAC-DEPQRGGKSA-N. The full InChI is InChI=1S/C12H17N5O/c1-13-12(18)16-11-7-3-5-10(9-11)6-4-8-15-17-14-2/h3,5,7-9H,4,6H2,1-2H3,(H2,13,16,18)/b15-8-,17-14+.
What are the key properties of 1-methyl-3-[3-[(3Z)-3-(methyliminohydrazinylidene)propyl]phenyl]urea?
1-methyl-3-[3-[(3Z)-3-(methyliminohydrazinylidene)propyl]phenyl]urea has a molecular weight of 247.30 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[(3Z)-3-(methyliminohydrazinylidene)propyl]phenyl]urea is sourced from PubChem (CID 89305821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).