S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate

C19H32N2OS — CID 24835096

IUPACS-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate
SMILESCCCCNc1ccc(C(=O)SCCCCN(CC)CC)cc1
InChIInChI=1S/C19H32N2OS/c1-4-7-14-20-18-12-10-17(11-13-18)19(22)23-16-9-8-15-21(5-2)6-3/h10-13,20H,4-9,14-16H2,1-3H3
InChIKeyQGSOKPPGRXMCJN-UHFFFAOYSA-N
MW336.55 g/mol
LogP4.89
Rot. Bonds12

About S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate

S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate (PubChem CID 24835096) has the molecular formula C19H32N2OS and a molecular weight of 336.55 g/mol. Its IUPAC name is S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate.

Molecular Properties

Compound NameS-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate
PubChem CID24835096
Molecular FormulaC19H32N2OS
Molecular Weight336.55 g/mol
Exact Mass336.22
IUPAC NameS-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate
SMILESCCCCNc1ccc(C(=O)SCCCCN(CC)CC)cc1
InChIInChI=1S/C19H32N2OS/c1-4-7-14-20-18-12-10-17(11-13-18)19(22)23-16-9-8-15-21(5-2)6-3/h10-13,20H,4-9,14-16H2,1-3H3
InChIKeyQGSOKPPGRXMCJN-UHFFFAOYSA-N
XLogP4.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid
CID 134119127
S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate
CID 23622353
S-butyl 4-(trifluoromethyl)benzenecarbothioate
CID 122382217
4-[3-(diethylamino)propylamino]-2-methylbenzoic acid
CID 81281767
4-(pentylamino)benzoate
CID 53422656
S-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate
CID 23622342
1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide
CID 139952705
S-pentyl 4-nitrobenzenecarbothioate
CID 102257734
propan-2-yl 4-(butylamino)benzoate
CID 43228867
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
2-chloro-4-[3-(diethylamino)propylamino]benzoic acid
CID 55151863
N-[2-(dimethylamino)ethyl]-4-(octylamino)benzamide
CID 53361066

Frequently Asked Questions

What is the IUPAC name of S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate?
The IUPAC name of S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate (CID 24835096) is S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate.
What is the SMILES notation for S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate?
The canonical SMILES for S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate is CCCCNc1ccc(C(=O)SCCCCN(CC)CC)cc1.
What is the InChIKey of S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate?
The InChIKey is QGSOKPPGRXMCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2OS/c1-4-7-14-20-18-12-10-17(11-13-18)19(22)23-16-9-8-15-21(5-2)6-3/h10-13,20H,4-9,14-16H2,1-3H3.
What are the key properties of S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate?
S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate has a molecular weight of 336.55 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate is sourced from PubChem (CID 24835096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).