3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1-methylurea

C32H38N6O3S3 — CID 137411963

IUPAC3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1-methylurea
SMILESCC(C)NC(=S)Nc1ccc(-c2ncc(-c3ccc(N(C)C(=O)NCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C32H38N6O3S3/c1-21(2)35-30(42)36-24-14-12-23(13-15-24)29-33-20-27(43-29)26-17-16-25(18-28(26)44(40,41)37-32(3,4)5)38(6)31(39)34-19-22-10-8-7-9-11-22/h7-18,20-21,37H,19H2,1-6H3,(H,34,39)(H2,35,36,42)
InChIKeyCXXVNIVIGKQRMH-UHFFFAOYSA-N
MW650.90 g/mol
LogP6.59
Rot. Bonds9

About 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1-methylurea

3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1-methylurea (PubChem CID 137411963) has the molecular formula C32H38N6O3S3 and a molecular weight of 650.90 g/mol. Its IUPAC name is 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1-methylurea.

Molecular Properties

Compound Name3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1-methylurea
PubChem CID137411963
Molecular FormulaC32H38N6O3S3
Molecular Weight650.90 g/mol
Exact Mass650.22
IUPAC Name3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1-methylurea
SMILESCC(C)NC(=S)Nc1ccc(-c2ncc(-c3ccc(N(C)C(=O)NCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C32H38N6O3S3/c1-21(2)35-30(42)36-24-14-12-23(13-15-24)29-33-20-27(43-29)26-17-16-25(18-28(26)44(40,41)37-32(3,4)5)38(6)31(39)34-19-22-10-8-7-9-11-22/h7-18,20-21,37H,19H2,1-6H3,(H,34,39)(H2,35,36,42)
InChIKeyCXXVNIVIGKQRMH-UHFFFAOYSA-N
XLogP6.59
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.90
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1-methylurea?
The IUPAC name of 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1-methylurea (CID 137411963) is 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1-methylurea.
What is the SMILES notation for 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1-methylurea?
The canonical SMILES for 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1-methylurea is CC(C)NC(=S)Nc1ccc(-c2ncc(-c3ccc(N(C)C(=O)NCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.
What is the InChIKey of 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1-methylurea?
The InChIKey is CXXVNIVIGKQRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3S3/c1-21(2)35-30(42)36-24-14-12-23(13-15-24)29-33-20-27(43-29)26-17-16-25(18-28(26)44(40,41)37-32(3,4)5)38(6)31(39)34-19-22-10-8-7-9-11-22/h7-18,20-21,37H,19H2,1-6H3,(H,34,39)(H2,35,36,42).
What are the key properties of 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1-methylurea?
3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1-methylurea has a molecular weight of 650.90 g/mol, XLogP of 6.59, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1-methylurea is sourced from PubChem (CID 137411963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).