N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide

C32H30N4O4S2 — CID 25146546

IUPACN-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)N(CCN(Cc1ccccc1O)C(=S)NC(=O)c1ccccc1)Cc1ccccc1O)c1ccccc1
InChIInChI=1S/C32H30N4O4S2/c37-27-17-9-7-15-25(27)21-35(31(41)33-29(39)23-11-3-1-4-12-23)19-20-36(22-26-16-8-10-18-28(26)38)32(42)34-30(40)24-13-5-2-6-14-24/h1-18,37-38H,19-22H2,(H,33,39,41)(H,34,40,42)
InChIKeyUCZHGASAYIBRDT-UHFFFAOYSA-N
MW598.75 g/mol
LogP4.83
Rot. Bonds9

About N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide

N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide (PubChem CID 25146546) has the molecular formula C32H30N4O4S2 and a molecular weight of 598.75 g/mol. Its IUPAC name is N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide
PubChem CID25146546
Molecular FormulaC32H30N4O4S2
Molecular Weight598.75 g/mol
Exact Mass598.17
IUPAC NameN-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)N(CCN(Cc1ccccc1O)C(=S)NC(=O)c1ccccc1)Cc1ccccc1O)c1ccccc1
InChIInChI=1S/C32H30N4O4S2/c37-27-17-9-7-15-25(27)21-35(31(41)33-29(39)23-11-3-1-4-12-23)19-20-36(22-26-16-8-10-18-28(26)38)32(42)34-30(40)24-13-5-2-6-14-24/h1-18,37-38H,19-22H2,(H,33,39,41)(H,34,40,42)
InChIKeyUCZHGASAYIBRDT-UHFFFAOYSA-N
XLogP4.83
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.75
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[benzyl(phenyl)carbamothioyl]benzamide
CID 44825170
N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide
CID 88968404
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide
CID 54791812
N-[methyl(prop-2-enyl)carbamothioyl]benzamide
CID 71374205
azane;bis(2-(2-hydroxyphenyl)acetic acid)
CID 70465939
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide
CID 28642848
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
4-chloro-N-(dipropylcarbamothioyl)benzamide
CID 4924321
N-(dibenzylcarbamothioyl)-3-nitrobenzamide
CID 2295529
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide
CID 54789765
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide
CID 54791471
N-[benzyl(2-hydroxyethyl)carbamothioyl]thiophene-2-carboxamide
CID 4942342

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide?
The IUPAC name of N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide (CID 25146546) is N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide?
The canonical SMILES for N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide is O=C(NC(=S)N(CCN(Cc1ccccc1O)C(=S)NC(=O)c1ccccc1)Cc1ccccc1O)c1ccccc1.
What is the InChIKey of N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide?
The InChIKey is UCZHGASAYIBRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4S2/c37-27-17-9-7-15-25(27)21-35(31(41)33-29(39)23-11-3-1-4-12-23)19-20-36(22-26-16-8-10-18-28(26)38)32(42)34-30(40)24-13-5-2-6-14-24/h1-18,37-38H,19-22H2,(H,33,39,41)(H,34,40,42).
What are the key properties of N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide?
N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide has a molecular weight of 598.75 g/mol, XLogP of 4.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide is sourced from PubChem (CID 25146546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).