1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine

C10H15N5O2S — CID 168604047

IUPAC1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine
SMILESCOc1cc(S)c(/N=C(\N)N=C(N)N)cc1OC
InChIInChI=1S/C10H15N5O2S/c1-16-6-3-5(8(18)4-7(6)17-2)14-10(13)15-9(11)12/h3-4,18H,1-2H3,(H6,11,12,13,14,15)
InChIKeyKXGMXPCRSIKFSN-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.21
Rot. Bonds3

About 1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine

1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine (PubChem CID 168604047) has the molecular formula C10H15N5O2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine
PubChem CID168604047
Molecular FormulaC10H15N5O2S
Molecular Weight269.33 g/mol
Exact Mass269.09
IUPAC Name1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine
SMILESCOc1cc(S)c(/N=C(\N)N=C(N)N)cc1OC
InChIInChI=1S/C10H15N5O2S/c1-16-6-3-5(8(18)4-7(6)17-2)14-10(13)15-9(11)12/h3-4,18H,1-2H3,(H6,11,12,13,14,15)
InChIKeyKXGMXPCRSIKFSN-UHFFFAOYSA-N
XLogP0.21
TPSA121.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine (CID 168604047) is 1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine is COc1cc(S)c(/N=C(\N)N=C(N)N)cc1OC.
What is the InChIKey of 1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine?
The InChIKey is KXGMXPCRSIKFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2S/c1-16-6-3-5(8(18)4-7(6)17-2)14-10(13)15-9(11)12/h3-4,18H,1-2H3,(H6,11,12,13,14,15).
What are the key properties of 1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine?
1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine has a molecular weight of 269.33 g/mol, XLogP of 0.21, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine is sourced from PubChem (CID 168604047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).