N-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide

C18H16BrN5OS2 — CID 10195335

IUPACN-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2cscn2)nc1)c1ccccc1Br
InChIInChI=1S/C18H16BrN5OS2/c1-11(13-4-2-3-5-14(13)19)22-18(26)23-12-6-7-16(20-8-12)24-17(25)15-9-27-10-21-15/h2-11H,1H3,(H,20,24,25)(H2,22,23,26)
InChIKeyJOTTWDCAKUTBRW-UHFFFAOYSA-N
MW462.40 g/mol
LogP4.60
Rot. Bonds5

About N-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide

N-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 10195335) has the molecular formula C18H16BrN5OS2 and a molecular weight of 462.40 g/mol. Its IUPAC name is N-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide
PubChem CID10195335
Molecular FormulaC18H16BrN5OS2
Molecular Weight462.40 g/mol
Exact Mass461.00
IUPAC NameN-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2cscn2)nc1)c1ccccc1Br
InChIInChI=1S/C18H16BrN5OS2/c1-11(13-4-2-3-5-14(13)19)22-18(26)23-12-6-7-16(20-8-12)24-17(25)15-9-27-10-21-15/h2-11H,1H3,(H,20,24,25)(H2,22,23,26)
InChIKeyJOTTWDCAKUTBRW-UHFFFAOYSA-N
XLogP4.60
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide (CID 10195335) is N-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide is CC(NC(=S)Nc1ccc(NC(=O)c2cscn2)nc1)c1ccccc1Br.
What is the InChIKey of N-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JOTTWDCAKUTBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5OS2/c1-11(13-4-2-3-5-14(13)19)22-18(26)23-12-6-7-16(20-8-12)24-17(25)15-9-27-10-21-15/h2-11H,1H3,(H,20,24,25)(H2,22,23,26).
What are the key properties of N-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide?
N-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 462.40 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2-bromophenyl)ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 10195335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).