N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide

C33H31IN4O3S — CID 4948221

IUPACN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1I
InChIInChI=1S/C33H31IN4O3S/c1-41-29-17-16-25(22-27(29)34)31(39)36-33(42)35-28-15-9-8-14-26(28)32(40)38-20-18-37(19-21-38)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-17,22,30H,18-21H2,1H3,(H2,35,36,39,42)
InChIKeyRZNAIIRUOVRKGM-UHFFFAOYSA-N
MW690.61 g/mol
LogP5.97
Rot. Bonds7

About N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide

N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide (PubChem CID 4948221) has the molecular formula C33H31IN4O3S and a molecular weight of 690.61 g/mol. Its IUPAC name is N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
PubChem CID4948221
Molecular FormulaC33H31IN4O3S
Molecular Weight690.61 g/mol
Exact Mass690.12
IUPAC NameN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1I
InChIInChI=1S/C33H31IN4O3S/c1-41-29-17-16-25(22-27(29)34)31(39)36-33(42)35-28-15-9-8-14-26(28)32(40)38-20-18-37(19-21-38)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-17,22,30H,18-21H2,1H3,(H2,35,36,39,42)
InChIKeyRZNAIIRUOVRKGM-UHFFFAOYSA-N
XLogP5.97
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.61
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide 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

N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4948227
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 4948233
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide
CID 17352331
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339758
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982063
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4938002
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 4948276
3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4922613
3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26162015
3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877983
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 4948035
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 4930482

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide?
The IUPAC name of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide (CID 4948221) is N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide.
What is the SMILES notation for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide?
The canonical SMILES for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1I.
What is the InChIKey of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide?
The InChIKey is RZNAIIRUOVRKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31IN4O3S/c1-41-29-17-16-25(22-27(29)34)31(39)36-33(42)35-28-15-9-8-14-26(28)32(40)38-20-18-37(19-21-38)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-17,22,30H,18-21H2,1H3,(H2,35,36,39,42).
What are the key properties of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide?
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide has a molecular weight of 690.61 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide is sourced from PubChem (CID 4948221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).