1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea

C14H11ClN4OS — CID 29051364

IUPAC1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
SMILESNc1cccc(NC(=O)Nc2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C14H11ClN4OS/c15-8-4-5-11-12(6-8)21-14(18-11)19-13(20)17-10-3-1-2-9(16)7-10/h1-7H,16H2,(H2,17,18,19,20)
InChIKeySEIUKIUAVUIQSH-UHFFFAOYSA-N
MW318.79 g/mol
LogP4.18
Rot. Bonds2

About 1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea

1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea (PubChem CID 29051364) has the molecular formula C14H11ClN4OS and a molecular weight of 318.79 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
PubChem CID29051364
Molecular FormulaC14H11ClN4OS
Molecular Weight318.79 g/mol
Exact Mass318.03
IUPAC Name1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
SMILESNc1cccc(NC(=O)Nc2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C14H11ClN4OS/c15-8-4-5-11-12(6-8)21-14(18-11)19-13(20)17-10-3-1-2-9(16)7-10/h1-7H,16H2,(H2,17,18,19,20)
InChIKeySEIUKIUAVUIQSH-UHFFFAOYSA-N
XLogP4.18
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 29277539
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea
CID 146254972
3,5-diamino-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 61091396
1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081073
1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 146255729
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)acetamide
CID 62503891
1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451119
3-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 29277984
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea (CID 29051364) is 1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea is Nc1cccc(NC(=O)Nc2nc3ccc(Cl)cc3s2)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea?
The InChIKey is SEIUKIUAVUIQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4OS/c15-8-4-5-11-12(6-8)21-14(18-11)19-13(20)17-10-3-1-2-9(16)7-10/h1-7H,16H2,(H2,17,18,19,20).
What are the key properties of 1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea?
1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea has a molecular weight of 318.79 g/mol, XLogP of 4.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 29051364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).