1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine

C9H10Br2ClN5 — CID 168601731

IUPAC1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine
SMILESCc1c(Cl)c(Br)cc(Br)c1/N=C(/N)N=C(N)N
InChIInChI=1S/C9H10Br2ClN5/c1-3-6(12)4(10)2-5(11)7(3)16-9(15)17-8(13)14/h2H,1H3,(H6,13,14,15,16,17)
InChIKeyNKASPRVGDAJZGN-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.39
Rot. Bonds1

About 1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine

1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine (PubChem CID 168601731) has the molecular formula C9H10Br2ClN5 and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine
PubChem CID168601731
Molecular FormulaC9H10Br2ClN5
Molecular Weight383.48 g/mol
Exact Mass380.90
IUPAC Name1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine
SMILESCc1c(Cl)c(Br)cc(Br)c1/N=C(/N)N=C(N)N
InChIInChI=1S/C9H10Br2ClN5/c1-3-6(12)4(10)2-5(11)7(3)16-9(15)17-8(13)14/h2H,1H3,(H6,13,14,15,16,17)
InChIKeyNKASPRVGDAJZGN-UHFFFAOYSA-N
XLogP2.39
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine
CID 168605688
1-(diaminomethylidene)-2-(2,6-dichloro-4-methylphenyl)guanidine
CID 21161372
1-(diaminomethylidene)-2-(2,6-dibromo-4-ethylphenyl)guanidine
CID 168601891
2-(2-bromo-6-methyl-4-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601595
4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid
CID 168602736
2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine
CID 168605573
2-(5-bromo-2-chloro-3-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168603304
1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene
CID 169352191
2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168603883
1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine
CID 168605867
2-(4-bromo-3-chloro-5-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168603138
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid
CID 168605427

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine (CID 168601731) is 1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine is Cc1c(Cl)c(Br)cc(Br)c1/N=C(/N)N=C(N)N.
What is the InChIKey of 1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine?
The InChIKey is NKASPRVGDAJZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2ClN5/c1-3-6(12)4(10)2-5(11)7(3)16-9(15)17-8(13)14/h2H,1H3,(H6,13,14,15,16,17).
What are the key properties of 1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine?
1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine has a molecular weight of 383.48 g/mol, XLogP of 2.39, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine is sourced from PubChem (CID 168601731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).