1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea

C11H16N6O — CID 90261043

IUPAC1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(/C(C)=N/N=C(N)N)cc1
InChIInChI=1S/C11H16N6O/c1-7(16-17-10(12)13)8-3-5-9(6-4-8)15-11(18)14-2/h3-6H,1-2H3,(H4,12,13,17)(H2,14,15,18)/b16-7+
InChIKeyLIUHRLRSACOZHA-FRKPEAEDSA-N
MW248.29 g/mol
LogP0.44
Rot. Bonds3

About 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea

1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea (PubChem CID 90261043) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea
PubChem CID90261043
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(/C(C)=N/N=C(N)N)cc1
InChIInChI=1S/C11H16N6O/c1-7(16-17-10(12)13)8-3-5-9(6-4-8)15-11(18)14-2/h3-6H,1-2H3,(H4,12,13,17)(H2,14,15,18)/b16-7+
InChIKeyLIUHRLRSACOZHA-FRKPEAEDSA-N
XLogP0.44
TPSA117.89 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 25131059
1-(4-chlorophenyl)-3-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 123405772
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 74390808
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea
CID 123570026
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 123506865
1-[4-(N-carbamimidoyl-C-methylcarbonimidoyl)phenyl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 59997764
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
CID 74389792
1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 91225385
[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride
CID 54600853
1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea
CID 91344269
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 76562317
1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 171358215

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea (CID 90261043) is 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(/C(C)=N/N=C(N)N)cc1.
What is the InChIKey of 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea?
The InChIKey is LIUHRLRSACOZHA-FRKPEAEDSA-N. The full InChI is InChI=1S/C11H16N6O/c1-7(16-17-10(12)13)8-3-5-9(6-4-8)15-11(18)14-2/h3-6H,1-2H3,(H4,12,13,17)(H2,14,15,18)/b16-7+.
What are the key properties of 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea?
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea has a molecular weight of 248.29 g/mol, XLogP of 0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea is sourced from PubChem (CID 90261043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).