S-(methylamino) 4,5-bis[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)imidazole-1-carbothioate

C33H41N5O8S — CID 135559151

IUPACS-(methylamino) 4,5-bis[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)imidazole-1-carbothioate
SMILESCNSC(=O)n1c(-c2cc(OC)c(O)c(OC)c2)nc(-c2ccc(N(CCO)CCO)cc2)c1-c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C33H41N5O8S/c1-34-47-33(44)38-30(23-6-10-26(11-7-23)37(14-18-41)15-19-42)29(22-4-8-25(9-5-22)36(12-16-39)13-17-40)35-32(38)24-20-27(45-2)31(43)28(21-24)46-3/h4-11,20-21,34,39-43H,12-19H2,1-3H3
InChIKeyYGNUIEGVKBCZJB-UHFFFAOYSA-N
MW667.78 g/mol
LogP3.02
Rot. Bonds16

About S-(methylamino) 4,5-bis[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)imidazole-1-carbothioate

S-(methylamino) 4,5-bis[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)imidazole-1-carbothioate (PubChem CID 135559151) has the molecular formula C33H41N5O8S and a molecular weight of 667.78 g/mol. Its IUPAC name is S-(methylamino) 4,5-bis[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)imidazole-1-carbothioate.

Molecular Properties

Compound NameS-(methylamino) 4,5-bis[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)imidazole-1-carbothioate
PubChem CID135559151
Molecular FormulaC33H41N5O8S
Molecular Weight667.78 g/mol
Exact Mass667.27
IUPAC NameS-(methylamino) 4,5-bis[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)imidazole-1-carbothioate
SMILESCNSC(=O)n1c(-c2cc(OC)c(O)c(OC)c2)nc(-c2ccc(N(CCO)CCO)cc2)c1-c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C33H41N5O8S/c1-34-47-33(44)38-30(23-6-10-26(11-7-23)37(14-18-41)15-19-42)29(22-4-8-25(9-5-22)36(12-16-39)13-17-40)35-32(38)24-20-27(45-2)31(43)28(21-24)46-3/h4-11,20-21,34,39-43H,12-19H2,1-3H3
InChIKeyYGNUIEGVKBCZJB-UHFFFAOYSA-N
XLogP3.02
TPSA173.01 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.78
LogP ≤ 53.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(methylamino) 4,5-bis[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)imidazole-1-carbothioate?
The IUPAC name of S-(methylamino) 4,5-bis[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)imidazole-1-carbothioate (CID 135559151) is S-(methylamino) 4,5-bis[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)imidazole-1-carbothioate.
What is the SMILES notation for S-(methylamino) 4,5-bis[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)imidazole-1-carbothioate?
The canonical SMILES for S-(methylamino) 4,5-bis[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)imidazole-1-carbothioate is CNSC(=O)n1c(-c2cc(OC)c(O)c(OC)c2)nc(-c2ccc(N(CCO)CCO)cc2)c1-c1ccc(N(CCO)CCO)cc1.
What is the InChIKey of S-(methylamino) 4,5-bis[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)imidazole-1-carbothioate?
The InChIKey is YGNUIEGVKBCZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O8S/c1-34-47-33(44)38-30(23-6-10-26(11-7-23)37(14-18-41)15-19-42)29(22-4-8-25(9-5-22)36(12-16-39)13-17-40)35-32(38)24-20-27(45-2)31(43)28(21-24)46-3/h4-11,20-21,34,39-43H,12-19H2,1-3H3.
What are the key properties of S-(methylamino) 4,5-bis[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)imidazole-1-carbothioate?
S-(methylamino) 4,5-bis[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)imidazole-1-carbothioate has a molecular weight of 667.78 g/mol, XLogP of 3.02, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methylamino) 4,5-bis[4-[bis(2-hydroxyethyl)amino]phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)imidazole-1-carbothioate is sourced from PubChem (CID 135559151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).