1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride

C19H25ClN10O — CID 54610529

IUPAC1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride
SMILESC/C(=N/N=C(N)N)c1cccc(NC(=O)Nc2cccc(/C(C)=N\N=C(N)N)c2)c1.Cl
InChIInChI=1S/C19H24N10O.ClH/c1-11(26-28-17(20)21)13-5-3-7-15(9-13)24-19(30)25-16-8-4-6-14(10-16)12(2)27-29-18(22)23;/h3-10H,1-2H3,(H4,20,21,28)(H4,22,23,29)(H2,24,25,30);1H/b26-11-,27-12-;
InChIKeyHIMHKQFOCMBAGT-GBTCANJESA-N
MW444.93 g/mol
LogP1.75
Rot. Bonds6

About 1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride

1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride (PubChem CID 54610529) has the molecular formula C19H25ClN10O and a molecular weight of 444.93 g/mol. Its IUPAC name is 1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride
PubChem CID54610529
Molecular FormulaC19H25ClN10O
Molecular Weight444.93 g/mol
Exact Mass444.19
IUPAC Name1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride
SMILESC/C(=N/N=C(N)N)c1cccc(NC(=O)Nc2cccc(/C(C)=N\N=C(N)N)c2)c1.Cl
InChIInChI=1S/C19H24N10O.ClH/c1-11(26-28-17(20)21)13-5-3-7-15(9-13)24-19(30)25-16-8-4-6-14(10-16)12(2)27-29-18(22)23;/h3-10H,1-2H3,(H4,20,21,28)(H4,22,23,29)(H2,24,25,30);1H/b26-11-,27-12-;
InChIKeyHIMHKQFOCMBAGT-GBTCANJESA-N
XLogP1.75
TPSA194.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.93
LogP ≤ 51.75
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

4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 11165294
N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide
CID 90897121
N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride
CID 45265177
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
4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide
CID 10140542
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-methylurea
CID 90261043
2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine
CID 123205637
N-[3-[(Z)-N-(carbamoylamino)-C-methylcarbonimidoyl]phenyl]acetamide
CID 6020603
N-(diaminomethylidene)-3-(phenylcarbamoylamino)benzamide
CID 19422301

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride?
The IUPAC name of 1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride (CID 54610529) is 1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride.
What is the SMILES notation for 1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride?
The canonical SMILES for 1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride is C/C(=N/N=C(N)N)c1cccc(NC(=O)Nc2cccc(/C(C)=N\N=C(N)N)c2)c1.Cl.
What is the InChIKey of 1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride?
The InChIKey is HIMHKQFOCMBAGT-GBTCANJESA-N. The full InChI is InChI=1S/C19H24N10O.ClH/c1-11(26-28-17(20)21)13-5-3-7-15(9-13)24-19(30)25-16-8-4-6-14(10-16)12(2)27-29-18(22)23;/h3-10H,1-2H3,(H4,20,21,28)(H4,22,23,29)(H2,24,25,30);1H/b26-11-,27-12-;.
What are the key properties of 1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride?
1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride has a molecular weight of 444.93 g/mol, XLogP of 1.75, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride is sourced from PubChem (CID 54610529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).