1-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylamino)sulfanylphenyl]-3-benzyl-1-methylurea

C28H31N5OS2 — CID 137411961

IUPAC1-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylamino)sulfanylphenyl]-3-benzyl-1-methylurea
SMILESCN(C(=O)NCc1ccccc1)c1ccc(-c2cnc(-c3ccc(N)cc3)s2)c(SNC(C)(C)C)c1
InChIInChI=1S/C28H31N5OS2/c1-28(2,3)32-36-24-16-22(33(4)27(34)31-17-19-8-6-5-7-9-19)14-15-23(24)25-18-30-26(35-25)20-10-12-21(29)13-11-20/h5-16,18,32H,17,29H2,1-4H3,(H,31,34)
InChIKeyYOWKNVNGLMOEES-UHFFFAOYSA-N
MW517.72 g/mol
LogP6.80
Rot. Bonds7

About 1-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylamino)sulfanylphenyl]-3-benzyl-1-methylurea

1-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylamino)sulfanylphenyl]-3-benzyl-1-methylurea (PubChem CID 137411961) has the molecular formula C28H31N5OS2 and a molecular weight of 517.72 g/mol. Its IUPAC name is 1-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylamino)sulfanylphenyl]-3-benzyl-1-methylurea.

Molecular Properties

Compound Name1-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylamino)sulfanylphenyl]-3-benzyl-1-methylurea
PubChem CID137411961
Molecular FormulaC28H31N5OS2
Molecular Weight517.72 g/mol
Exact Mass517.20
IUPAC Name1-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylamino)sulfanylphenyl]-3-benzyl-1-methylurea
SMILESCN(C(=O)NCc1ccccc1)c1ccc(-c2cnc(-c3ccc(N)cc3)s2)c(SNC(C)(C)C)c1
InChIInChI=1S/C28H31N5OS2/c1-28(2,3)32-36-24-16-22(33(4)27(34)31-17-19-8-6-5-7-9-19)14-15-23(24)25-18-30-26(35-25)20-10-12-21(29)13-11-20/h5-16,18,32H,17,29H2,1-4H3,(H,31,34)
InChIKeyYOWKNVNGLMOEES-UHFFFAOYSA-N
XLogP6.80
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.72
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(tert-butylamino)sulfanyl-4-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 137411863
3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane
CID 158803821
1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea
CID 155429003
1-(4-aminophenyl)-1-methyl-3-(pyridin-4-ylmethyl)urea
CID 69070327
2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide
CID 137408606
ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate
CID 137411912
isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 159493314
propan-2-yl N-[4-[5-[4-[benzylcarbamoyl(methyl)amino]-2-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 176872106
3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea
CID 110752184
1-benzyl-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1,3-dimethylurea;1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane
CID 160801075
N-benzyl-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide
CID 117084347
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(phenylmethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 137411872

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylamino)sulfanylphenyl]-3-benzyl-1-methylurea?
The IUPAC name of 1-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylamino)sulfanylphenyl]-3-benzyl-1-methylurea (CID 137411961) is 1-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylamino)sulfanylphenyl]-3-benzyl-1-methylurea.
What is the SMILES notation for 1-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylamino)sulfanylphenyl]-3-benzyl-1-methylurea?
The canonical SMILES for 1-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylamino)sulfanylphenyl]-3-benzyl-1-methylurea is CN(C(=O)NCc1ccccc1)c1ccc(-c2cnc(-c3ccc(N)cc3)s2)c(SNC(C)(C)C)c1.
What is the InChIKey of 1-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylamino)sulfanylphenyl]-3-benzyl-1-methylurea?
The InChIKey is YOWKNVNGLMOEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5OS2/c1-28(2,3)32-36-24-16-22(33(4)27(34)31-17-19-8-6-5-7-9-19)14-15-23(24)25-18-30-26(35-25)20-10-12-21(29)13-11-20/h5-16,18,32H,17,29H2,1-4H3,(H,31,34).
What are the key properties of 1-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylamino)sulfanylphenyl]-3-benzyl-1-methylurea?
1-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylamino)sulfanylphenyl]-3-benzyl-1-methylurea has a molecular weight of 517.72 g/mol, XLogP of 6.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylamino)sulfanylphenyl]-3-benzyl-1-methylurea is sourced from PubChem (CID 137411961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).