3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine

C17H18ClN3S2 — CID 134909802

IUPAC3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine
SMILESCN(C)C1=S(Cl)SC(N(Cc2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C17H18ClN3S2/c1-20(2)17-19-16(22-23(17)18)21(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3
InChIKeyGJFJVHVXGLPTHR-UHFFFAOYSA-N
MW363.94 g/mol
LogP4.78
Rot. Bonds3

About 3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine

3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine (PubChem CID 134909802) has the molecular formula C17H18ClN3S2 and a molecular weight of 363.94 g/mol. Its IUPAC name is 3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine.

Molecular Properties

Compound Name3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine
PubChem CID134909802
Molecular FormulaC17H18ClN3S2
Molecular Weight363.94 g/mol
Exact Mass363.06
IUPAC Name3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine
SMILESCN(C)C1=S(Cl)SC(N(Cc2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C17H18ClN3S2/c1-20(2)17-19-16(22-23(17)18)21(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3
InChIKeyGJFJVHVXGLPTHR-UHFFFAOYSA-N
XLogP4.78
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.94
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 13283792
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CID 23737878
N-benzyl-N-cyclopenta-1,3-dien-1-ylaniline
CID 137467025
N-[(4-dimethylboranylphenyl)methyl]-N-phenylaniline
CID 58430122
5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112945733
N,N-dimethyl-1-phenylmethanamine;tetrahydrochloride
CID 172854351
N,N-dimethyl-1-phenylmethanamine;phosphane
CID 174524909
N,N-dimethyl-1-phenylmethanamine;hydrobromide
CID 71398520
benzene;N,N-dimethyl-1-phenylmethanamine;ethane
CID 90785154
N,N-dibenzylaniline
CID 139071697
5-N-benzyl-3-N,3-N-diethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112958395

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine?
The IUPAC name of 3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine (CID 134909802) is 3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine.
What is the SMILES notation for 3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine?
The canonical SMILES for 3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine is CN(C)C1=S(Cl)SC(N(Cc2ccccc2)c2ccccc2)=N1.
What is the InChIKey of 3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine?
The InChIKey is GJFJVHVXGLPTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3S2/c1-20(2)17-19-16(22-23(17)18)21(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3.
What are the key properties of 3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine?
3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine has a molecular weight of 363.94 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine is sourced from PubChem (CID 134909802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).