1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine

C14H13Cl2N5 — CID 70442681

IUPAC1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine
SMILES[H]/N=C(\N=C(N)N)N(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C14H13Cl2N5/c15-9-5-1-3-7-11(9)21(14(19)20-13(17)18)12-8-4-2-6-10(12)16/h1-8H,(H5,17,18,19,20)
InChIKeyCXGIKRPYHWKHCU-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.34
Rot. Bonds2

About 1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine

1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine (PubChem CID 70442681) has the molecular formula C14H13Cl2N5 and a molecular weight of 322.20 g/mol. Its IUPAC name is 1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine
PubChem CID70442681
Molecular FormulaC14H13Cl2N5
Molecular Weight322.20 g/mol
Exact Mass321.05
IUPAC Name1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine
SMILES[H]/N=C(\N=C(N)N)N(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C14H13Cl2N5/c15-9-5-1-3-7-11(9)21(14(19)20-13(17)18)12-8-4-2-6-10(12)16/h1-8H,(H5,17,18,19,20)
InChIKeyCXGIKRPYHWKHCU-UHFFFAOYSA-N
XLogP3.34
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.34
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-chloro-3-(diaminomethylidene)-1-phenylguanidine
CID 54064404
3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine
CID 118143777
3-(diaminomethylidene)-1-(hydroxymethyl)-1-phenylguanidine
CID 175345230
1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine
CID 21161533
1-amino-3-(diaminomethylidene)-1-(2,3-dimethylphenyl)guanidine
CID 141113276
1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride
CID 159416962
1-[[amino-(diaminomethylideneamino)methylidene]amino]-3-(diaminomethylidene)-1-phenylguanidine
CID 174811284
3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylguanidine
CID 20543698
3-(diaminomethylidene)-1-[(2,4-dichlorophenyl)methyl]-1-propan-2-ylguanidine;hydrochloride
CID 121003349
1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride
CID 174865268
3-(diaminomethylidene)-1-[1-(2-fluorophenyl)ethyl]-1-methylguanidine
CID 83034891
3-(diaminomethylidene)-1-(2,4-dichloro-6-methylphenyl)-1-ethylguanidine
CID 23348813

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine?
The IUPAC name of 1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine (CID 70442681) is 1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine.
What is the SMILES notation for 1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine?
The canonical SMILES for 1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine is [H]/N=C(\N=C(N)N)N(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of 1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine?
The InChIKey is CXGIKRPYHWKHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N5/c15-9-5-1-3-7-11(9)21(14(19)20-13(17)18)12-8-4-2-6-10(12)16/h1-8H,(H5,17,18,19,20).
What are the key properties of 1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine?
1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine has a molecular weight of 322.20 g/mol, XLogP of 3.34, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine is sourced from PubChem (CID 70442681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).