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

C21H15N5O3S2 — CID 119081275

IUPAC1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(4-nitrophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H15N5O3S2/c27-19(24-25-21(30)22-15-9-11-16(12-10-15)26(28)29)13-5-7-14(8-6-13)20-23-17-3-1-2-4-18(17)31-20/h1-12H,(H,24,27)(H2,22,25,30)
InChIKeyUXFPXEJEBQZOKE-UHFFFAOYSA-N
MW449.52 g/mol
LogP4.50
Rot. Bonds4

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

1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(4-nitrophenyl)thiourea (PubChem CID 119081275) has the molecular formula C21H15N5O3S2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(4-nitrophenyl)thiourea
PubChem CID119081275
Molecular FormulaC21H15N5O3S2
Molecular Weight449.52 g/mol
Exact Mass449.06
IUPAC Name1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(4-nitrophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H15N5O3S2/c27-19(24-25-21(30)22-15-9-11-16(12-10-15)26(28)29)13-5-7-14(8-6-13)20-23-17-3-1-2-4-18(17)31-20/h1-12H,(H,24,27)(H2,22,25,30)
InChIKeyUXFPXEJEBQZOKE-UHFFFAOYSA-N
XLogP4.50
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-(benzo[d]thiazol-2-yl)benzoyl)-N-(2-fluorophenyl)hydrazinecarbothioamide (2)
CID 119081267
2-(4-(benzo[d]thiazol-2-yl)benzoyl)-N-(4-fluorophenyl)hydrazinecarbothioamide (6)
CID 119081271
2-(4-(benzo[d]thiazol-2-yl)benzoyl)-N-(3-fluorophenyl)hydrazinecarbothioamide (12)
CID 119081277
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide
CID 1074920
N-{[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl}benzamide
CID 2276063
N-{[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl}-4-methylbenzamide
CID 2282235
N-(3-Benzothiazol-2-ylphenyl)-2-nitrobenzamide
CID 2756594
N-(6-nitro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)sulfanylbenzamide
CID 168292439
N'-(1,3-benzothiazol-2-yl)-4-methyl-N-[(4-methylphenyl)carbonyl]benzohydrazide
CID 1936052
2-(4-(benzo[d]thiazol-2-yl)benzoyl)-N-(o-tolyl)hydrazinecarbothioamide (1)
CID 119081266
2-(4-(benzo[d]thiazol-2-yl)benzoyl)-N-(2-chlorophenyl)hydrazinecarbothioamide (3)
CID 119081268
2-(4-(benzo[d]thiazol-2-yl)benzoyl)-N-(2-bromophenyl)hydrazinecarbothioamide (4)
CID 119081269

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(4-nitrophenyl)thiourea (CID 119081275) is 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(4-nitrophenyl)thiourea is O=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(4-nitrophenyl)thiourea?
The InChIKey is UXFPXEJEBQZOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3S2/c27-19(24-25-21(30)22-15-9-11-16(12-10-15)26(28)29)13-5-7-14(8-6-13)20-23-17-3-1-2-4-18(17)31-20/h1-12H,(H,24,27)(H2,22,25,30).
What are the key properties of 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(4-nitrophenyl)thiourea?
1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(4-nitrophenyl)thiourea has a molecular weight of 449.52 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 119081275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).