benzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride

C24H33ClN2S2 — CID 18319967

IUPACbenzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride
SMILESCN(C)Cc1ccc(C2CCC(N(C)C(=S)SCc3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C24H32N2S2.ClH/c1-25(2)17-19-9-11-21(12-10-19)22-13-15-23(16-14-22)26(3)24(27)28-18-20-7-5-4-6-8-20;/h4-12,22-23H,13-18H2,1-3H3;1H
InChIKeyBINAPMPXYCVUGB-UHFFFAOYSA-N
MW449.13 g/mol
LogP6.35
Rot. Bonds6

About benzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride

benzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride (PubChem CID 18319967) has the molecular formula C24H33ClN2S2 and a molecular weight of 449.13 g/mol. Its IUPAC name is benzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride
PubChem CID18319967
Molecular FormulaC24H33ClN2S2
Molecular Weight449.13 g/mol
Exact Mass448.18
IUPAC Namebenzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride
SMILESCN(C)Cc1ccc(C2CCC(N(C)C(=S)SCc3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C24H32N2S2.ClH/c1-25(2)17-19-9-11-21(12-10-19)22-13-15-23(16-14-22)26(3)24(27)28-18-20-7-5-4-6-8-20;/h4-12,22-23H,13-18H2,1-3H3;1H
InChIKeyBINAPMPXYCVUGB-UHFFFAOYSA-N
XLogP6.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.13
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 18326841
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N,N-dimethyl-1-phenylmethanamine;hydrobromide
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N,N-dimethyl-1-phenylmethanamine;phosphane
CID 174524909
benzene;N,N-dimethyl-1-phenylmethanamine;ethane
CID 90785154
[benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate
CID 134917372
[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] cyclohexanecarboxylate
CID 15347490
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
N,N-dimethyl-1-phenylmethanamine;gold(3+);dichloride
CID 71592559
1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
N,N-dimethyl-1-phenylmethanamine;ethyl-hydroxy-dimethylazanium
CID 173434737
N-benzyl-2-[cyclopropyl(methylsulfonyl)amino]-N-methylacetamide
CID 113147870

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride?
The IUPAC name of benzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride (CID 18319967) is benzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride.
What is the SMILES notation for benzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride?
The canonical SMILES for benzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride is CN(C)Cc1ccc(C2CCC(N(C)C(=S)SCc3ccccc3)CC2)cc1.Cl.
What is the InChIKey of benzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride?
The InChIKey is BINAPMPXYCVUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2S2.ClH/c1-25(2)17-19-9-11-21(12-10-19)22-13-15-23(16-14-22)26(3)24(27)28-18-20-7-5-4-6-8-20;/h4-12,22-23H,13-18H2,1-3H3;1H.
What are the key properties of benzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride?
benzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride has a molecular weight of 449.13 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride is sourced from PubChem (CID 18319967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).