N-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine

C14H18ClNS2 — CID 122563455

IUPACN-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine
SMILESClc1ccccc1C1(NC2CSCCSC2)CC1
InChIInChI=1S/C14H18ClNS2/c15-13-4-2-1-3-12(13)14(5-6-14)16-11-9-17-7-8-18-10-11/h1-4,11,16H,5-10H2
InChIKeyQDJNGUQOEYVUJJ-UHFFFAOYSA-N
MW299.89 g/mol
LogP3.77
Rot. Bonds3

About N-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine

N-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine (PubChem CID 122563455) has the molecular formula C14H18ClNS2 and a molecular weight of 299.89 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine
PubChem CID122563455
Molecular FormulaC14H18ClNS2
Molecular Weight299.89 g/mol
Exact Mass299.06
IUPAC NameN-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine
SMILESClc1ccccc1C1(NC2CSCCSC2)CC1
InChIInChI=1S/C14H18ClNS2/c15-13-4-2-1-3-12(13)14(5-6-14)16-11-9-17-7-8-18-10-11/h1-4,11,16H,5-10H2
InChIKeyQDJNGUQOEYVUJJ-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.89
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dichlorophenyl)thiolan-3-amine
CID 43209589
N-[1-(2-chlorophenyl)cyclopropyl]pyrrolidine-1-sulfonamide
CID 122566643
N-(2,6-dichlorophenyl)thiolan-3-amine
CID 65467790
(3S)-N-(2-chlorophenyl)thian-3-amine
CID 94885671
N-[1-(2-bromophenyl)cyclopropyl]cyclopentanamine
CID 115902054
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine
CID 119124486
N-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine
CID 123472103
2-[1-[(4-aminocyclohexyl)amino]cyclopropyl]phenol
CID 152659817
1-chloro-2-[1-(2-chlorophenyl)cyclopentyl]benzene
CID 142095779
1-[1-(2-chlorophenyl)cyclopropyl]cyclopropan-1-amine
CID 83673850
N-[2-(2-chlorophenyl)ethyl]thiolan-3-amine
CID 115714524
2-(2-chlorophenyl)-2-(cyclopropylamino)cyclohexan-1-one
CID 175247770

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine (CID 122563455) is N-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine is Clc1ccccc1C1(NC2CSCCSC2)CC1.
What is the InChIKey of N-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine?
The InChIKey is QDJNGUQOEYVUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNS2/c15-13-4-2-1-3-12(13)14(5-6-14)16-11-9-17-7-8-18-10-11/h1-4,11,16H,5-10H2.
What are the key properties of N-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine?
N-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine has a molecular weight of 299.89 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 122563455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).