N-[4-[[4-(dimethylaminosulfanyl)piperazin-1-yl]methyl]phenyl]sulfanyl-N-methyl-1-phenylmethanamine

C21H30N4S2 — CID 145471473

IUPACN-[4-[[4-(dimethylaminosulfanyl)piperazin-1-yl]methyl]phenyl]sulfanyl-N-methyl-1-phenylmethanamine
SMILESCN(C)SN1CCN(Cc2ccc(SN(C)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C21H30N4S2/c1-22(2)27-25-15-13-24(14-16-25)18-20-9-11-21(12-10-20)26-23(3)17-19-7-5-4-6-8-19/h4-12H,13-18H2,1-3H3
InChIKeyRTJLGHZYRSNSIS-UHFFFAOYSA-N
MW402.63 g/mol
LogP4.07
Rot. Bonds8

About N-[4-[[4-(dimethylaminosulfanyl)piperazin-1-yl]methyl]phenyl]sulfanyl-N-methyl-1-phenylmethanamine

N-[4-[[4-(dimethylaminosulfanyl)piperazin-1-yl]methyl]phenyl]sulfanyl-N-methyl-1-phenylmethanamine (PubChem CID 145471473) has the molecular formula C21H30N4S2 and a molecular weight of 402.63 g/mol. Its IUPAC name is N-[4-[[4-(dimethylaminosulfanyl)piperazin-1-yl]methyl]phenyl]sulfanyl-N-methyl-1-phenylmethanamine.

Molecular Properties

Compound NameN-[4-[[4-(dimethylaminosulfanyl)piperazin-1-yl]methyl]phenyl]sulfanyl-N-methyl-1-phenylmethanamine
PubChem CID145471473
Molecular FormulaC21H30N4S2
Molecular Weight402.63 g/mol
Exact Mass402.19
IUPAC NameN-[4-[[4-(dimethylaminosulfanyl)piperazin-1-yl]methyl]phenyl]sulfanyl-N-methyl-1-phenylmethanamine
SMILESCN(C)SN1CCN(Cc2ccc(SN(C)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C21H30N4S2/c1-22(2)27-25-15-13-24(14-16-25)18-20-9-11-21(12-10-20)26-23(3)17-19-7-5-4-6-8-19/h4-12H,13-18H2,1-3H3
InChIKeyRTJLGHZYRSNSIS-UHFFFAOYSA-N
XLogP4.07
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.63
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-phenylmethanamine
CID 145471419
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidin-4-amine
CID 806863
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
N-benzyl-1-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 754317
N-benzyl-3-(4-benzylpiperazin-1-yl)-N-methylpropanamide
CID 109020407
1-benzyl-4-sulfanylpiperazine;ethane
CID 171536201
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
1-benzylpyrrolidine;propane
CID 143692089
1-benzyl-N,N-dicyclopropylpiperidin-4-amine
CID 11097616
1-benzyl-4-tert-butylpiperazine
CID 3591937
N,1-dibenzyl-4-(fluoromethyl)-N-methylpiperidin-4-amine
CID 54229250

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylaminosulfanyl)piperazin-1-yl]methyl]phenyl]sulfanyl-N-methyl-1-phenylmethanamine?
The IUPAC name of N-[4-[[4-(dimethylaminosulfanyl)piperazin-1-yl]methyl]phenyl]sulfanyl-N-methyl-1-phenylmethanamine (CID 145471473) is N-[4-[[4-(dimethylaminosulfanyl)piperazin-1-yl]methyl]phenyl]sulfanyl-N-methyl-1-phenylmethanamine.
What is the SMILES notation for N-[4-[[4-(dimethylaminosulfanyl)piperazin-1-yl]methyl]phenyl]sulfanyl-N-methyl-1-phenylmethanamine?
The canonical SMILES for N-[4-[[4-(dimethylaminosulfanyl)piperazin-1-yl]methyl]phenyl]sulfanyl-N-methyl-1-phenylmethanamine is CN(C)SN1CCN(Cc2ccc(SN(C)Cc3ccccc3)cc2)CC1.
What is the InChIKey of N-[4-[[4-(dimethylaminosulfanyl)piperazin-1-yl]methyl]phenyl]sulfanyl-N-methyl-1-phenylmethanamine?
The InChIKey is RTJLGHZYRSNSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4S2/c1-22(2)27-25-15-13-24(14-16-25)18-20-9-11-21(12-10-20)26-23(3)17-19-7-5-4-6-8-19/h4-12H,13-18H2,1-3H3.
What are the key properties of N-[4-[[4-(dimethylaminosulfanyl)piperazin-1-yl]methyl]phenyl]sulfanyl-N-methyl-1-phenylmethanamine?
N-[4-[[4-(dimethylaminosulfanyl)piperazin-1-yl]methyl]phenyl]sulfanyl-N-methyl-1-phenylmethanamine has a molecular weight of 402.63 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylaminosulfanyl)piperazin-1-yl]methyl]phenyl]sulfanyl-N-methyl-1-phenylmethanamine is sourced from PubChem (CID 145471473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).