1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine

C14H17N7S — CID 168602189

IUPAC1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine
SMILESCc1cc(C)nc(Sc2cccc(/N=C(\N)N=C(N)N)c2)n1
InChIInChI=1S/C14H17N7S/c1-8-6-9(2)19-14(18-8)22-11-5-3-4-10(7-11)20-13(17)21-12(15)16/h3-7H,1-2H3,(H6,15,16,17,20,21)
InChIKeyCGXNSSWYDSUUJL-UHFFFAOYSA-N
MW315.41 g/mol
LogP1.46
Rot. Bonds3

About 1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine

1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine (PubChem CID 168602189) has the molecular formula C14H17N7S and a molecular weight of 315.41 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine
PubChem CID168602189
Molecular FormulaC14H17N7S
Molecular Weight315.41 g/mol
Exact Mass315.13
IUPAC Name1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine
SMILESCc1cc(C)nc(Sc2cccc(/N=C(\N)N=C(N)N)c2)n1
InChIInChI=1S/C14H17N7S/c1-8-6-9(2)19-14(18-8)22-11-5-3-4-10(7-11)20-13(17)21-12(15)16/h3-7H,1-2H3,(H6,15,16,17,20,21)
InChIKeyCGXNSSWYDSUUJL-UHFFFAOYSA-N
XLogP1.46
TPSA128.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(diaminomethylidene)-2-(3-methylsulfanylphenyl)guanidine
CID 6342932
3-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline
CID 2735403
1-(diaminomethylidene)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]guanidine
CID 168602108
1-(diaminomethylidene)-2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]guanidine
CID 168604957
1-(diaminomethylidene)-2-[4-(6-methyl-2-pyridinyl)phenyl]guanidine
CID 168602688
1-(diaminomethylidene)-2-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]guanidine
CID 168604101
N-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide
CID 4644875
6-methyl-2-(3-methylphenyl)sulfanylpyrimidine-4-carboximidamide
CID 107551821
1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine
CID 168605337
2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenol
CID 14273272
1-(diaminomethylidene)-2-(3-pyridin-3-yloxyphenyl)guanidine
CID 168605479
2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid
CID 168601741

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine (CID 168602189) is 1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine is Cc1cc(C)nc(Sc2cccc(/N=C(\N)N=C(N)N)c2)n1.
What is the InChIKey of 1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine?
The InChIKey is CGXNSSWYDSUUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7S/c1-8-6-9(2)19-14(18-8)22-11-5-3-4-10(7-11)20-13(17)21-12(15)16/h3-7H,1-2H3,(H6,15,16,17,20,21).
What are the key properties of 1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine?
1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine has a molecular weight of 315.41 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine is sourced from PubChem (CID 168602189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).