1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea

C15H16BrN5O2S3 — CID 174556074

IUPAC1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea
SMILESO=CC(CC(=O)NNC(=S)Nc1ccc(Br)cc1)C(S)Nc1nccs1
InChIInChI=1S/C15H16BrN5O2S3/c16-10-1-3-11(4-2-10)18-14(25)21-20-12(23)7-9(8-22)13(24)19-15-17-5-6-26-15/h1-6,8-9,13,24H,7H2,(H,17,19)(H,20,23)(H2,18,21,25)
InChIKeySQRLCWGKRCTQRF-UHFFFAOYSA-N
MW474.43 g/mol
LogP2.80
Rot. Bonds7

About 1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea

1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea (PubChem CID 174556074) has the molecular formula C15H16BrN5O2S3 and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea
PubChem CID174556074
Molecular FormulaC15H16BrN5O2S3
Molecular Weight474.43 g/mol
Exact Mass472.96
IUPAC Name1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea
SMILESO=CC(CC(=O)NNC(=S)Nc1ccc(Br)cc1)C(S)Nc1nccs1
InChIInChI=1S/C15H16BrN5O2S3/c16-10-1-3-11(4-2-10)18-14(25)21-20-12(23)7-9(8-22)13(24)19-15-17-5-6-26-15/h1-6,8-9,13,24H,7H2,(H,17,19)(H,20,23)(H2,18,21,25)
InChIKeySQRLCWGKRCTQRF-UHFFFAOYSA-N
XLogP2.80
TPSA95.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea 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

2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 25103983
2-(4-bromophenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 669868
1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea
CID 174556097
[4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid
CID 174541612
2-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 25103982
methyl N-[(4-bromophenyl)carbamothioylamino]carbamate
CID 971874
4-(4-bromophenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 2679212
4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361550
1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 5043527
(2R)-2-bromo-3-(4-bromophenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 1184208
2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 25104099
N-(1,3-thiazol-2-ylcarbamothioyl)propanamide
CID 916869

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea (CID 174556074) is 1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea is O=CC(CC(=O)NNC(=S)Nc1ccc(Br)cc1)C(S)Nc1nccs1.
What is the InChIKey of 1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea?
The InChIKey is SQRLCWGKRCTQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O2S3/c16-10-1-3-11(4-2-10)18-14(25)21-20-12(23)7-9(8-22)13(24)19-15-17-5-6-26-15/h1-6,8-9,13,24H,7H2,(H,17,19)(H,20,23)(H2,18,21,25).
What are the key properties of 1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea?
1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea has a molecular weight of 474.43 g/mol, XLogP of 2.80, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea is sourced from PubChem (CID 174556074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).