1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea

C13H14N4O — CID 6450773

IUPAC1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea
SMILESCn1cccc1/C=N\NC(=O)Nc1ccccc1
InChIInChI=1S/C13H14N4O/c1-17-9-5-8-12(17)10-14-16-13(18)15-11-6-3-2-4-7-11/h2-10H,1H3,(H2,15,16,18)/b14-10-
InChIKeyJVEMRXYMHBTPLT-UVTDQMKNSA-N
MW242.28 g/mol
LogP2.18
Rot. Bonds3

About 1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea

1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea (PubChem CID 6450773) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea
PubChem CID6450773
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea
SMILESCn1cccc1/C=N\NC(=O)Nc1ccccc1
InChIInChI=1S/C13H14N4O/c1-17-9-5-8-12(17)10-14-16-13(18)15-11-6-3-2-4-7-11/h2-10H,1H3,(H2,15,16,18)/b14-10-
InChIKeyJVEMRXYMHBTPLT-UVTDQMKNSA-N
XLogP2.18
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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-methoxyphenyl)-3-[(1-methylpyrrol-2-yl)methylideneamino]urea
CID 3088717
[(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid
CID 23220001
1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea
CID 6280000
phenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate
CID 123762315
N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]propanamide
CID 45123007
4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 5202199
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-2-carboxamide
CID 6880392
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]formamide
CID 119082829
1-[(Z)-(2-bromophenyl)methylideneamino]-3-phenylurea
CID 5415699
1-phenyl-3-[(Z)-(4-propan-2-ylphenyl)methylideneamino]urea
CID 5418172
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylurea
CID 6875641
1-[(4-methylsulfanylphenyl)methylideneamino]-3-phenylurea
CID 807471

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea (CID 6450773) is 1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea is Cn1cccc1/C=N\NC(=O)Nc1ccccc1.
What is the InChIKey of 1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea?
The InChIKey is JVEMRXYMHBTPLT-UVTDQMKNSA-N. The full InChI is InChI=1S/C13H14N4O/c1-17-9-5-8-12(17)10-14-16-13(18)15-11-6-3-2-4-7-11/h2-10H,1H3,(H2,15,16,18)/b14-10-.
What are the key properties of 1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea?
1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea has a molecular weight of 242.28 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea is sourced from PubChem (CID 6450773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).