1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine

C16H20N6O2S — CID 3044232

IUPAC1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine
SMILES[H]/N=C(\N)N(/C(N)=N/[H])c1ccc(Sc2cc(OC)c(OC)cc2N)cc1
InChIInChI=1S/C16H20N6O2S/c1-23-12-7-11(17)14(8-13(12)24-2)25-10-5-3-9(4-6-10)22(15(18)19)16(20)21/h3-8H,17H2,1-2H3,(H3,18,19)(H3,20,21)
InChIKeyRBESNAAXESHZTD-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.03
Rot. Bonds5

About 1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine

1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine (PubChem CID 3044232) has the molecular formula C16H20N6O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine.

Molecular Properties

Compound Name1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine
PubChem CID3044232
Molecular FormulaC16H20N6O2S
Molecular Weight360.44 g/mol
Exact Mass360.14
IUPAC Name1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine
SMILES[H]/N=C(\N)N(/C(N)=N/[H])c1ccc(Sc2cc(OC)c(OC)cc2N)cc1
InChIInChI=1S/C16H20N6O2S/c1-23-12-7-11(17)14(8-13(12)24-2)25-10-5-3-9(4-6-10)22(15(18)19)16(20)21/h3-8H,17H2,1-2H3,(H3,18,19)(H3,20,21)
InChIKeyRBESNAAXESHZTD-UHFFFAOYSA-N
XLogP2.03
TPSA147.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethoxyphenyl)-N'-[2-(methylthio)phenyl]urea
CID 970129
Benzenamine, 2-((4-aminophenyl)sulfonyl)-4,5-dimethoxy-
CID 60315
Benzenamine, 2-((4-aminophenyl)thio)-4,5-dimethoxy-
CID 3044231
Imidodicarbonimidic diamide, N-(4-((2-((((aminoiminomethyl)amino)iminomethyl)amino)-4,5-dimethoxyphenyl)sulfonyl)phenyl)-
CID 3065992
8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine;hydrochloride
CID 12694281
8,9-dimethoxy-N,2-dimethyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-imine;hydrochloride
CID 136179555
4-Phenylthio-5-amino veratrole
CID 621535
8,9-dimethoxy-2-methyl-2-oxo-N-propan-2-yl-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-imine;hydrochloride
CID 136179557
8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine
CID 12694280
8,9-Dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
CID 12694310
1-(3,4-Dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111027870
1-(3,4-Dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine
CID 111811892

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine?
The IUPAC name of 1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine (CID 3044232) is 1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine.
What is the SMILES notation for 1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine?
The canonical SMILES for 1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine is [H]/N=C(\N)N(/C(N)=N/[H])c1ccc(Sc2cc(OC)c(OC)cc2N)cc1.
What is the InChIKey of 1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine?
The InChIKey is RBESNAAXESHZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S/c1-23-12-7-11(17)14(8-13(12)24-2)25-10-5-3-9(4-6-10)22(15(18)19)16(20)21/h3-8H,17H2,1-2H3,(H3,18,19)(H3,20,21).
What are the key properties of 1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine?
1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine has a molecular weight of 360.44 g/mol, XLogP of 2.03, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine is sourced from PubChem (CID 3044232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).