carbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium

C32H54N3O2S2+ — CID 175257220

IUPACcarbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.NC(=O)S.O=C(S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C16H36N.C15H15NOS.CH3NOS/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;2-1(3)4/h5-16H2,1-4H3;1-10H,11-12H2,(H,17,18);(H3,2,3,4)/q+1;;
InChIKeyZLTRERZZPZAYTN-UHFFFAOYSA-N
MW576.94 g/mol
LogP8.74
Rot. Bonds16

About carbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium

carbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium (PubChem CID 175257220) has the molecular formula C32H54N3O2S2+ and a molecular weight of 576.94 g/mol. Its IUPAC name is carbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium.

Molecular Properties

Compound Namecarbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium
PubChem CID175257220
Molecular FormulaC32H54N3O2S2+
Molecular Weight576.94 g/mol
Exact Mass576.37
IUPAC Namecarbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.NC(=O)S.O=C(S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C16H36N.C15H15NOS.CH3NOS/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;2-1(3)4/h5-16H2,1-4H3;1-10H,11-12H2,(H,17,18);(H3,2,3,4)/q+1;;
InChIKeyZLTRERZZPZAYTN-UHFFFAOYSA-N
XLogP8.74
TPSA63.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.94
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze carbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbamothioic S-acid;dibenzylcarbamothioic S-acid
CID 87091037
bis(O-benzyl carbamothioate);tetrabutylazanium
CID 175257170
3-phenylpropanoate;tetrabutylazanium
CID 164672874
N-benzyl-N-butylpropanamide
CID 12502571
N-benzyl-2-bromo-N-hexylacetamide
CID 68872277
N-(3-aminopropyl)-N-benzylhexanamide
CID 107366146
carbonic acid;pentylbenzene
CID 157127683
benzene;carbamothioic S-acid;dimethylcarbamothioic S-acid;pentane
CID 173458823
2-sulfanylbenzoic acid;tetrabutylazanium
CID 174440001
N-(3-amino-3-sulfanylidenepropyl)-N-benzylpentanamide
CID 82103781
ethyl 2-[benzyl(hexanoyl)amino]acetate
CID 78978694
N-benzyl-2-(dimethylamino)-N-dodecylacetamide
CID 172759301

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium?
The IUPAC name of carbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium (CID 175257220) is carbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium.
What is the SMILES notation for carbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium?
The canonical SMILES for carbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.NC(=O)S.O=C(S)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of carbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium?
The InChIKey is ZLTRERZZPZAYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C15H15NOS.CH3NOS/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;2-1(3)4/h5-16H2,1-4H3;1-10H,11-12H2,(H,17,18);(H3,2,3,4)/q+1;;.
What are the key properties of carbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium?
carbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium has a molecular weight of 576.94 g/mol, XLogP of 8.74, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium is sourced from PubChem (CID 175257220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).