N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine

C12H15Cl2NS2 — CID 115762605

IUPACN-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
SMILESClc1ccc(Cl)c(CNCC2CSCCS2)c1
InChIInChI=1S/C12H15Cl2NS2/c13-10-1-2-12(14)9(5-10)6-15-7-11-8-16-3-4-17-11/h1-2,5,11,15H,3-4,6-8H2
InChIKeyHXTOBTYUXCSSAP-UHFFFAOYSA-N
MW308.30 g/mol
LogP3.93
Rot. Bonds4

About N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine

N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine (PubChem CID 115762605) has the molecular formula C12H15Cl2NS2 and a molecular weight of 308.30 g/mol. Its IUPAC name is N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
PubChem CID115762605
Molecular FormulaC12H15Cl2NS2
Molecular Weight308.30 g/mol
Exact Mass307.00
IUPAC NameN-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
SMILESClc1ccc(Cl)c(CNCC2CSCCS2)c1
InChIInChI=1S/C12H15Cl2NS2/c13-10-1-2-12(14)9(5-10)6-15-7-11-8-16-3-4-17-11/h1-2,5,11,15H,3-4,6-8H2
InChIKeyHXTOBTYUXCSSAP-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-dithian-2-yl)-N-[(2-ethylphenyl)methyl]methanamine
CID 113489338
1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 115696225
2-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-dimethylaniline
CID 126813894
1-(1,4-dithian-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 113256937
4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol
CID 113256943
N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 102615818
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 114165712
5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide
CID 115684594
N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 115777591
N-[(2,3-dimethoxyphenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 115685237
1-(2-chlorocyclohexyl)-N-[(2,5-dichlorophenyl)methyl]methanamine
CID 65318503
1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 113262624

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine?
The IUPAC name of N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine (CID 115762605) is N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine.
What is the SMILES notation for N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine?
The canonical SMILES for N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine is Clc1ccc(Cl)c(CNCC2CSCCS2)c1.
What is the InChIKey of N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine?
The InChIKey is HXTOBTYUXCSSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NS2/c13-10-1-2-12(14)9(5-10)6-15-7-11-8-16-3-4-17-11/h1-2,5,11,15H,3-4,6-8H2.
What are the key properties of N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine?
N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine has a molecular weight of 308.30 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 115762605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).