sodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate

C15H22NNaO6S2 — CID 23699669

IUPACsodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
SMILESCOc1ccc(CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)[S-])cc1.[Na+]
InChIInChI=1S/C15H23NO6S2.Na/c1-22-10-4-2-9(3-5-10)6-16(15(23)24)7-11(18)13(20)14(21)12(19)8-17;/h2-5,11-14,17-21H,6-8H2,1H3,(H,23,24);/q;+1/p-1/t11-,12+,13+,14+;/m0./s1
InChIKeyHGFNRPKBKBUOIU-PKJCYYJESA-M
MW399.47 g/mol
LogP-4.23
Rot. Bonds9

About sodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate

sodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate (PubChem CID 23699669) has the molecular formula C15H22NNaO6S2 and a molecular weight of 399.47 g/mol. Its IUPAC name is sodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate.

Molecular Properties

Compound Namesodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
PubChem CID23699669
Molecular FormulaC15H22NNaO6S2
Molecular Weight399.47 g/mol
Exact Mass399.08
IUPAC Namesodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
SMILESCOc1ccc(CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)[S-])cc1.[Na+]
InChIInChI=1S/C15H23NO6S2.Na/c1-22-10-4-2-9(3-5-10)6-16(15(23)24)7-11(18)13(20)14(21)12(19)8-17;/h2-5,11-14,17-21H,6-8H2,1H3,(H,23,24);/q;+1/p-1/t11-,12+,13+,14+;/m0./s1
InChIKeyHGFNRPKBKBUOIU-PKJCYYJESA-M
XLogP-4.23
TPSA113.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 5-4.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate 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

sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
CID 102527026
N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
CID 7059586
benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid
CID 122204874
N-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide
CID 11118984
(2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 122451727
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]prop-2-enoate
CID 101441426
(2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 122451713
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-N-(4-methoxyphenyl)hexanamide
CID 129145601
1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 17385327
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132

Frequently Asked Questions

What is the IUPAC name of sodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate?
The IUPAC name of sodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate (CID 23699669) is sodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate.
What is the SMILES notation for sodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate?
The canonical SMILES for sodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate is COc1ccc(CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)[S-])cc1.[Na+].
What is the InChIKey of sodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate?
The InChIKey is HGFNRPKBKBUOIU-PKJCYYJESA-M. The full InChI is InChI=1S/C15H23NO6S2.Na/c1-22-10-4-2-9(3-5-10)6-16(15(23)24)7-11(18)13(20)14(21)12(19)8-17;/h2-5,11-14,17-21H,6-8H2,1H3,(H,23,24);/q;+1/p-1/t11-,12+,13+,14+;/m0./s1.
What are the key properties of sodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate?
sodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate has a molecular weight of 399.47 g/mol, XLogP of -4.23, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate is sourced from PubChem (CID 23699669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).