1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea

C21H28N10O — CID 74389792

IUPAC1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
SMILESCCCC(=NN=C(N)N)c1ccc(NC(=O)Nc2ccc(C(C)=NN=C(N)N)cc2)cc1
InChIInChI=1S/C21H28N10O/c1-3-4-18(29-31-20(24)25)15-7-11-17(12-8-15)27-21(32)26-16-9-5-14(6-10-16)13(2)28-30-19(22)23/h5-12H,3-4H2,1-2H3,(H4,22,23,30)(H4,24,25,31)(H2,26,27,32)
InChIKeyYTSWEZZQZIFNGG-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.11
Rot. Bonds8

About 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea

1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea (PubChem CID 74389792) has the molecular formula C21H28N10O and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
PubChem CID74389792
Molecular FormulaC21H28N10O
Molecular Weight436.52 g/mol
Exact Mass436.24
IUPAC Name1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
SMILESCCCC(=NN=C(N)N)c1ccc(NC(=O)Nc2ccc(C(C)=NN=C(N)N)cc2)cc1
InChIInChI=1S/C21H28N10O/c1-3-4-18(29-31-20(24)25)15-7-11-17(12-8-15)27-21(32)26-16-9-5-14(6-10-16)13(2)28-30-19(22)23/h5-12H,3-4H2,1-2H3,(H4,22,23,30)(H4,24,25,31)(H2,26,27,32)
InChIKeyYTSWEZZQZIFNGG-UHFFFAOYSA-N
XLogP2.11
TPSA194.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 52.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

1,3-bis[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
CID 74389794
1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
CID 25129354
1-(4-chlorophenyl)-3-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 123405772
1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 25131059
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea
CID 90261043
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea
CID 123570026
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-[(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-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 91225385
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 76562317
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea
CID 163196407

Frequently Asked Questions

What is the IUPAC name of 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea?
The IUPAC name of 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea (CID 74389792) is 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea.
What is the SMILES notation for 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea?
The canonical SMILES for 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea is CCCC(=NN=C(N)N)c1ccc(NC(=O)Nc2ccc(C(C)=NN=C(N)N)cc2)cc1.
What is the InChIKey of 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea?
The InChIKey is YTSWEZZQZIFNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N10O/c1-3-4-18(29-31-20(24)25)15-7-11-17(12-8-15)27-21(32)26-16-9-5-14(6-10-16)13(2)28-30-19(22)23/h5-12H,3-4H2,1-2H3,(H4,22,23,30)(H4,24,25,31)(H2,26,27,32).
What are the key properties of 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea?
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea has a molecular weight of 436.52 g/mol, XLogP of 2.11, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea is sourced from PubChem (CID 74389792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).