1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea

C21H22N6O — CID 171358215

IUPAC1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
SMILESC/C(=N\N=C(N)N)c1ccc(NC(=O)Nc2ccc(C#CC3CC3)cc2)cc1
InChIInChI=1S/C21H22N6O/c1-14(26-27-20(22)23)17-8-12-19(13-9-17)25-21(28)24-18-10-6-16(7-11-18)5-4-15-2-3-15/h6-13,15H,2-3H2,1H3,(H4,22,23,27)(H2,24,25,28)/b26-14+
InChIKeyHMLCHNJYLNTXNV-VULFUBBASA-N
MW374.45 g/mol
LogP3.09
Rot. Bonds4

About 1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea

1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea (PubChem CID 171358215) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
PubChem CID171358215
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
SMILESC/C(=N\N=C(N)N)c1ccc(NC(=O)Nc2ccc(C#CC3CC3)cc2)cc1
InChIInChI=1S/C21H22N6O/c1-14(26-27-20(22)23)17-8-12-19(13-9-17)25-21(28)24-18-10-6-16(7-11-18)5-4-15-2-3-15/h6-13,15H,2-3H2,1H3,(H4,22,23,27)(H2,24,25,28)/b26-14+
InChIKeyHMLCHNJYLNTXNV-VULFUBBASA-N
XLogP3.09
TPSA117.89 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.09
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'}, {'alert_name': 'triple_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-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea
CID 171352104
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea
CID 90261043
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
methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate
CID 91139088
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea
CID 76562232

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?
The IUPAC name of 1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea (CID 171358215) is 1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea.
What is the SMILES notation for 1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?
The canonical SMILES for 1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea is C/C(=N\N=C(N)N)c1ccc(NC(=O)Nc2ccc(C#CC3CC3)cc2)cc1.
What is the InChIKey of 1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?
The InChIKey is HMLCHNJYLNTXNV-VULFUBBASA-N. The full InChI is InChI=1S/C21H22N6O/c1-14(26-27-20(22)23)17-8-12-19(13-9-17)25-21(28)24-18-10-6-16(7-11-18)5-4-15-2-3-15/h6-13,15H,2-3H2,1H3,(H4,22,23,27)(H2,24,25,28)/b26-14+.
What are the key properties of 1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?
1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea has a molecular weight of 374.45 g/mol, XLogP of 3.09, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea is sourced from PubChem (CID 171358215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).