1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea

C19H18N4OS — CID 156676808

IUPAC1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea
SMILES[C-]#[N+]c1ccc2nc(NC(=O)Nc3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C19H18N4OS/c1-19(2,3)12-5-7-13(8-6-12)21-17(24)23-18-22-15-10-9-14(20-4)11-16(15)25-18/h5-11H,1-3H3,(H2,21,22,23,24)
InChIKeyNQHIBKHFAOVZQC-UHFFFAOYSA-N
MW350.45 g/mol
LogP5.79
Rot. Bonds2

About 1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea

1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea (PubChem CID 156676808) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea
PubChem CID156676808
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea
SMILES[C-]#[N+]c1ccc2nc(NC(=O)Nc3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C19H18N4OS/c1-19(2,3)12-5-7-13(8-6-12)21-17(24)23-18-22-15-10-9-14(20-4)11-16(15)25-18/h5-11H,1-3H3,(H2,21,22,23,24)
InChIKeyNQHIBKHFAOVZQC-UHFFFAOYSA-N
XLogP5.79
TPSA58.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.45
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea
CID 156676809
2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate
CID 156676831
1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea
CID 156676812
1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 175678594
1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 35279656
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081181
1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea
CID 178113649
4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235419
1-(4-tert-butylphenyl)-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 47433240
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081
N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79127962

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea (CID 156676808) is 1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea is [C-]#[N+]c1ccc2nc(NC(=O)Nc3ccc(C(C)(C)C)cc3)sc2c1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea?
The InChIKey is NQHIBKHFAOVZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-19(2,3)12-5-7-13(8-6-12)21-17(24)23-18-22-15-10-9-14(20-4)11-16(15)25-18/h5-11H,1-3H3,(H2,21,22,23,24).
What are the key properties of 1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea?
1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea has a molecular weight of 350.45 g/mol, XLogP of 5.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 156676808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).