1-carbamimidoyl-1-(4-methylphenyl)guanidine;hydrochloride

C9H14ClN5 — CID 3027696

IUPAC1-carbamimidoyl-1-(4-methylphenyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N(/C(N)=N/[H])c1ccc(C)cc1
InChIInChI=1S/C9H13N5.ClH/c1-6-2-4-7(5-3-6)14(8(10)11)9(12)13;/h2-5H,1H3,(H3,10,11)(H3,12,13);1H
InChIKeyANVJFYAYXNXTQZ-UHFFFAOYSA-N
MW227.70 g/mol
LogP1.01
Rot. Bonds1

About 1-carbamimidoyl-1-(4-methylphenyl)guanidine;hydrochloride

1-carbamimidoyl-1-(4-methylphenyl)guanidine;hydrochloride (PubChem CID 3027696) has the molecular formula C9H14ClN5 and a molecular weight of 227.70 g/mol. Its IUPAC name is 1-carbamimidoyl-1-(4-methylphenyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-carbamimidoyl-1-(4-methylphenyl)guanidine;hydrochloride
PubChem CID3027696
Molecular FormulaC9H14ClN5
Molecular Weight227.70 g/mol
Exact Mass227.09
IUPAC Name1-carbamimidoyl-1-(4-methylphenyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N(/C(N)=N/[H])c1ccc(C)cc1
InChIInChI=1S/C9H13N5.ClH/c1-6-2-4-7(5-3-6)14(8(10)11)9(12)13;/h2-5H,1H3,(H3,10,11)(H3,12,13);1H
InChIKeyANVJFYAYXNXTQZ-UHFFFAOYSA-N
XLogP1.01
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.70
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride
CID 24832561
(4-methylphenyl) carbamimidothioate;hydrochloride
CID 167442713
N-[(N-carbamimidoyl-4-methylanilino)methyl]benzamide
CID 70407062
1-carbamimidoyl-1,2-bis(4-chlorophenyl)guanidine
CID 57357482
1-diazenyl-1-(4-methylphenyl)thiourea;ethane
CID 143271254
1-[4-(2-methylphenyl)phenyl]-1-phenylguanidine
CID 140785268
(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
1-(4-tert-butylphenyl)-1-methylguanidine
CID 139724615
1,1-bis(4-methoxyphenyl)guanidine
CID 19761906
3-(4-methylphenyl)propanimidamide;hydrochloride
CID 69159205
(4-methylphenyl) carbamimidate
CID 44562278
bis(ethanediimidamide);toluene
CID 70390031

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-1-(4-methylphenyl)guanidine;hydrochloride?
The IUPAC name of 1-carbamimidoyl-1-(4-methylphenyl)guanidine;hydrochloride (CID 3027696) is 1-carbamimidoyl-1-(4-methylphenyl)guanidine;hydrochloride.
What is the SMILES notation for 1-carbamimidoyl-1-(4-methylphenyl)guanidine;hydrochloride?
The canonical SMILES for 1-carbamimidoyl-1-(4-methylphenyl)guanidine;hydrochloride is Cl.[H]/N=C(\N)N(/C(N)=N/[H])c1ccc(C)cc1.
What is the InChIKey of 1-carbamimidoyl-1-(4-methylphenyl)guanidine;hydrochloride?
The InChIKey is ANVJFYAYXNXTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5.ClH/c1-6-2-4-7(5-3-6)14(8(10)11)9(12)13;/h2-5H,1H3,(H3,10,11)(H3,12,13);1H.
What are the key properties of 1-carbamimidoyl-1-(4-methylphenyl)guanidine;hydrochloride?
1-carbamimidoyl-1-(4-methylphenyl)guanidine;hydrochloride has a molecular weight of 227.70 g/mol, XLogP of 1.01, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-1-(4-methylphenyl)guanidine;hydrochloride is sourced from PubChem (CID 3027696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).