N'-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N-(4-methylphenyl)sulfonylmethanimidamide

C14H18N6O2S3 — CID 134852334

IUPACN'-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N-(4-methylphenyl)sulfonylmethanimidamide
SMILESCc1ccc(S(=O)(=O)N/C=N/CSCc2csc(N=C(N)N)n2)cc1
InChIInChI=1S/C14H18N6O2S3/c1-10-2-4-12(5-3-10)25(21,22)18-8-17-9-23-6-11-7-24-14(19-11)20-13(15)16/h2-5,7-8H,6,9H2,1H3,(H,17,18)(H4,15,16,19,20)
InChIKeyONPVUKTZBSTMFF-UHFFFAOYSA-N
MW398.54 g/mol
LogP1.55
Rot. Bonds8

About N'-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N-(4-methylphenyl)sulfonylmethanimidamide

N'-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N-(4-methylphenyl)sulfonylmethanimidamide (PubChem CID 134852334) has the molecular formula C14H18N6O2S3 and a molecular weight of 398.54 g/mol. Its IUPAC name is N'-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N-(4-methylphenyl)sulfonylmethanimidamide.

Molecular Properties

Compound NameN'-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N-(4-methylphenyl)sulfonylmethanimidamide
PubChem CID134852334
Molecular FormulaC14H18N6O2S3
Molecular Weight398.54 g/mol
Exact Mass398.07
IUPAC NameN'-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N-(4-methylphenyl)sulfonylmethanimidamide
SMILESCc1ccc(S(=O)(=O)N/C=N/CSCc2csc(N=C(N)N)n2)cc1
InChIInChI=1S/C14H18N6O2S3/c1-10-2-4-12(5-3-10)25(21,22)18-8-17-9-23-6-11-7-24-14(19-11)20-13(15)16/h2-5,7-8H,6,9H2,1H3,(H,17,18)(H4,15,16,19,20)
InChIKeyONPVUKTZBSTMFF-UHFFFAOYSA-N
XLogP1.55
TPSA135.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N-(4-methylphenyl)sulfonylmethanimidamide?
The IUPAC name of N'-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N-(4-methylphenyl)sulfonylmethanimidamide (CID 134852334) is N'-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N-(4-methylphenyl)sulfonylmethanimidamide.
What is the SMILES notation for N'-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N-(4-methylphenyl)sulfonylmethanimidamide?
The canonical SMILES for N'-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N-(4-methylphenyl)sulfonylmethanimidamide is Cc1ccc(S(=O)(=O)N/C=N/CSCc2csc(N=C(N)N)n2)cc1.
What is the InChIKey of N'-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N-(4-methylphenyl)sulfonylmethanimidamide?
The InChIKey is ONPVUKTZBSTMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2S3/c1-10-2-4-12(5-3-10)25(21,22)18-8-17-9-23-6-11-7-24-14(19-11)20-13(15)16/h2-5,7-8H,6,9H2,1H3,(H,17,18)(H4,15,16,19,20).
What are the key properties of N'-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N-(4-methylphenyl)sulfonylmethanimidamide?
N'-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N-(4-methylphenyl)sulfonylmethanimidamide has a molecular weight of 398.54 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N-(4-methylphenyl)sulfonylmethanimidamide is sourced from PubChem (CID 134852334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).