4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C19H21IN4OS — CID 17116403

IUPAC4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(I)cc3)cc2)CC1
InChIInChI=1S/C19H21IN4OS/c1-23-10-12-24(13-11-23)17-8-6-16(7-9-17)21-19(26)22-18(25)14-2-4-15(20)5-3-14/h2-9H,10-13H2,1H3,(H2,21,22,25,26)
InChIKeyNFXQFIUDWZWUCK-UHFFFAOYSA-N
MW480.38 g/mol
LogP3.17
Rot. Bonds3

About 4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17116403) has the molecular formula C19H21IN4OS and a molecular weight of 480.38 g/mol. Its IUPAC name is 4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID17116403
Molecular FormulaC19H21IN4OS
Molecular Weight480.38 g/mol
Exact Mass480.05
IUPAC Name4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(I)cc3)cc2)CC1
InChIInChI=1S/C19H21IN4OS/c1-23-10-12-24(13-11-23)17-8-6-16(7-9-17)21-19(26)22-18(25)14-2-4-15(20)5-3-14/h2-9H,10-13H2,1H3,(H2,21,22,25,26)
InChIKeyNFXQFIUDWZWUCK-UHFFFAOYSA-N
XLogP3.17
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-iodo-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317928
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4508683
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 21205662
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 1140531
4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 1345130
4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17116461
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17110208
N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 732498
4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334098
2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4508991
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17334199

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 17116403) is 4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(I)cc3)cc2)CC1.
What is the InChIKey of 4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is NFXQFIUDWZWUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN4OS/c1-23-10-12-24(13-11-23)17-8-6-16(7-9-17)21-19(26)22-18(25)14-2-4-15(20)5-3-14/h2-9H,10-13H2,1H3,(H2,21,22,25,26).
What are the key properties of 4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 480.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17116403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).