1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-bromophenyl)thiourea

C21H15BrN4OS2 — CID 119081269

IUPAC1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-bromophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccccc1Br)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H15BrN4OS2/c22-15-5-1-2-6-16(15)24-21(28)26-25-19(27)13-9-11-14(12-10-13)20-23-17-7-3-4-8-18(17)29-20/h1-12H,(H,25,27)(H2,24,26,28)
InChIKeyIIXRFPSYENEVAQ-UHFFFAOYSA-N
MW483.42 g/mol
LogP5.36
Rot. Bonds3

About 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-bromophenyl)thiourea

1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-bromophenyl)thiourea (PubChem CID 119081269) has the molecular formula C21H15BrN4OS2 and a molecular weight of 483.42 g/mol. Its IUPAC name is 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-bromophenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-bromophenyl)thiourea
PubChem CID119081269
Molecular FormulaC21H15BrN4OS2
Molecular Weight483.42 g/mol
Exact Mass481.99
IUPAC Name1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-bromophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccccc1Br)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H15BrN4OS2/c22-15-5-1-2-6-16(15)24-21(28)26-25-19(27)13-9-11-14(12-10-13)20-23-17-7-3-4-8-18(17)29-20/h1-12H,(H,25,27)(H2,24,26,28)
InChIKeyIIXRFPSYENEVAQ-UHFFFAOYSA-N
XLogP5.36
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-bromophenyl)thiourea?
The IUPAC name of 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-bromophenyl)thiourea (CID 119081269) is 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-bromophenyl)thiourea.
What is the SMILES notation for 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-bromophenyl)thiourea?
The canonical SMILES for 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-bromophenyl)thiourea is O=C(NNC(=S)Nc1ccccc1Br)c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-bromophenyl)thiourea?
The InChIKey is IIXRFPSYENEVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4OS2/c22-15-5-1-2-6-16(15)24-21(28)26-25-19(27)13-9-11-14(12-10-13)20-23-17-7-3-4-8-18(17)29-20/h1-12H,(H,25,27)(H2,24,26,28).
What are the key properties of 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-bromophenyl)thiourea?
1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-bromophenyl)thiourea has a molecular weight of 483.42 g/mol, XLogP of 5.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-bromophenyl)thiourea is sourced from PubChem (CID 119081269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).