3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine

C14H11Cl4N5 — CID 118143777

IUPAC3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H11Cl4N5/c15-7-1-8(16)4-11(3-7)23(14(21)22-13(19)20)12-5-9(17)2-10(18)6-12/h1-6H,(H5,19,20,21,22)
InChIKeyRQEDXESTSSHEHD-UHFFFAOYSA-N
MW391.09 g/mol
LogP4.65
Rot. Bonds2

About 3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine

3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine (PubChem CID 118143777) has the molecular formula C14H11Cl4N5 and a molecular weight of 391.09 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine
PubChem CID118143777
Molecular FormulaC14H11Cl4N5
Molecular Weight391.09 g/mol
Exact Mass388.98
IUPAC Name3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H11Cl4N5/c15-7-1-8(16)4-11(3-7)23(14(21)22-13(19)20)12-5-9(17)2-10(18)6-12/h1-6H,(H5,19,20,21,22)
InChIKeyRQEDXESTSSHEHD-UHFFFAOYSA-N
XLogP4.65
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.09
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine
CID 70442681
1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride
CID 159416962
3-(diaminomethylidene)-1-(2,4-dichloro-6-methylphenyl)-1-ethylguanidine
CID 23348813
1-chloro-3-(diaminomethylidene)-1-phenylguanidine
CID 54064404
3-(diaminomethylidene)-1-[(2,4-dichlorophenyl)methyl]-1-propan-2-ylguanidine;hydrochloride
CID 121003349
3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 141007128
1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine
CID 21161533
3-(diaminomethylidene)-1-methyl-1-(2,4,6-trimethylphenyl)guanidine
CID 20543702
3-(diaminomethylidene)-1-(hydroxymethyl)-1-phenylguanidine
CID 175345230
1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine
CID 23348999
1-[[amino-(diaminomethylideneamino)methylidene]amino]-3-(diaminomethylidene)-1-phenylguanidine
CID 174811284
3-(diaminomethylidene)-1-ethyl-1-(3-methylphenyl)guanidine
CID 115563267

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine?
The IUPAC name of 3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine (CID 118143777) is 3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine?
The canonical SMILES for 3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine is [H]/N=C(\N=C(N)N)N(c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine?
The InChIKey is RQEDXESTSSHEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl4N5/c15-7-1-8(16)4-11(3-7)23(14(21)22-13(19)20)12-5-9(17)2-10(18)6-12/h1-6H,(H5,19,20,21,22).
What are the key properties of 3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine?
3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine has a molecular weight of 391.09 g/mol, XLogP of 4.65, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine is sourced from PubChem (CID 118143777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).