1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea

C15H13N5O2S — CID 155671124

IUPAC1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea
SMILESNc1cccc(C(=O)NNC(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C15H13N5O2S/c16-10-5-3-4-9(8-10)13(21)19-20-14(22)18-15-17-11-6-1-2-7-12(11)23-15/h1-8H,16H2,(H,19,21)(H2,17,18,20,22)
InChIKeyTXCPNNVVCWXEDF-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.35
Rot. Bonds2

About 1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea

1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea (PubChem CID 155671124) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea
PubChem CID155671124
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC Name1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea
SMILESNc1cccc(C(=O)NNC(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C15H13N5O2S/c16-10-5-3-4-9(8-10)13(21)19-20-14(22)18-15-17-11-6-1-2-7-12(11)23-15/h1-8H,16H2,(H,19,21)(H2,17,18,20,22)
InChIKeyTXCPNNVVCWXEDF-UHFFFAOYSA-N
XLogP2.35
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-N-(1,3-benzothiazol-2-yl)benzamide
CID 61092934
1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea
CID 175063879
2-amino-N-(1,3-benzothiazol-2-yl)benzamide
CID 828314
N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
CID 43156362
3,5-diamino-N-(6-amino-1,3-benzothiazol-2-yl)benzamide
CID 815525
4-amino-N-(1,3-benzothiazol-2-yl)-3,5-difluorobenzamide
CID 63187259
N-(1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 2983645
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 29277539
2-amino-N-(1,3-benzothiazol-2-yl)-5-bromopyridine-3-carboxamide
CID 62153414
1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 29051364
2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide
CID 79713852

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea (CID 155671124) is 1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea is Nc1cccc(C(=O)NNC(=O)Nc2nc3ccccc3s2)c1.
What is the InChIKey of 1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea?
The InChIKey is TXCPNNVVCWXEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S/c16-10-5-3-4-9(8-10)13(21)19-20-14(22)18-15-17-11-6-1-2-7-12(11)23-15/h1-8H,16H2,(H,19,21)(H2,17,18,20,22).
What are the key properties of 1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea?
1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea has a molecular weight of 327.37 g/mol, XLogP of 2.35, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 155671124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).