N'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide

C12H13ClN4S2 — CID 6139752

IUPACN'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H13ClN4S2/c1-17(2)8-14-11-15-16-12(19-11)18-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3/b14-8+
InChIKeyYMAXDFACMMZKLC-RIYZIHGNSA-N
MW312.85 g/mol
LogP3.71
Rot. Bonds5

About N'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide

N'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 6139752) has the molecular formula C12H13ClN4S2 and a molecular weight of 312.85 g/mol. Its IUPAC name is N'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
PubChem CID6139752
Molecular FormulaC12H13ClN4S2
Molecular Weight312.85 g/mol
Exact Mass312.03
IUPAC NameN'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H13ClN4S2/c1-17(2)8-14-11-15-16-12(19-11)18-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3/b14-8+
InChIKeyYMAXDFACMMZKLC-RIYZIHGNSA-N
XLogP3.71
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-(((4-Chlorophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine
CID 351887
5-[(4-Chlorophenyl)methylsulfanyl]-1-methyltetrazole
CID 2141460
N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 2805618
N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 5878814
N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 9583531
N,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide
CID 2747616
N,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide
CID 9581198
N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 2747642
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 60278860
5-[(4-Chloro-2-fluorophenyl)methylsulfanyl]-1-methyltetrazole
CID 134065464
2-[(4-Chlorobenzyl)thio]-5-[(2-methyl-2-propenyl)thio]-1,3,4-thiadiazole
CID 853221
(E)-N'-(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-N,N-dimethylmethanimidamide
CID 2747619

Frequently Asked Questions

What is the IUPAC name of N'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide (CID 6139752) is N'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1nnc(SCc2ccc(Cl)cc2)s1.
What is the InChIKey of N'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is YMAXDFACMMZKLC-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H13ClN4S2/c1-17(2)8-14-11-15-16-12(19-11)18-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3/b14-8+.
What are the key properties of N'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
N'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 312.85 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 6139752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).