1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea

C21H19N5O2S3 — CID 3088019

IUPAC1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)NNc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H19N5O2S3/c1-14-6-2-3-7-17(14)23-20(29)22-15-10-12-16(13-11-15)31(27,28)26-25-21-24-18-8-4-5-9-19(18)30-21/h2-13,26H,1H3,(H,24,25)(H2,22,23,29)
InChIKeyALUYXZZOSKDWKO-UHFFFAOYSA-N
MW469.62 g/mol
LogP4.72
Rot. Bonds6

About 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea

1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea (PubChem CID 3088019) has the molecular formula C21H19N5O2S3 and a molecular weight of 469.62 g/mol. Its IUPAC name is 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea
PubChem CID3088019
Molecular FormulaC21H19N5O2S3
Molecular Weight469.62 g/mol
Exact Mass469.07
IUPAC Name1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)NNc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H19N5O2S3/c1-14-6-2-3-7-17(14)23-20(29)22-15-10-12-16(13-11-15)31(27,28)26-25-21-24-18-8-4-5-9-19(18)30-21/h2-13,26H,1H3,(H,24,25)(H2,22,23,29)
InChIKeyALUYXZZOSKDWKO-UHFFFAOYSA-N
XLogP4.72
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_G(2)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea
CID 3088017
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea
CID 8564604
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea
CID 19678782
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
N-(2-methylphenyl)-1,3-benzothiazole-2-carboxamide
CID 2445261
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea
CID 19687094
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide
CID 22216226
1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 19678720
2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 1082784
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea
CID 27525387
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea
CID 8600237

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea (CID 3088019) is 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)NNc2nc3ccccc3s2)cc1.
What is the InChIKey of 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea?
The InChIKey is ALUYXZZOSKDWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S3/c1-14-6-2-3-7-17(14)23-20(29)22-15-10-12-16(13-11-15)31(27,28)26-25-21-24-18-8-4-5-9-19(18)30-21/h2-13,26H,1H3,(H,24,25)(H2,22,23,29).
What are the key properties of 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea?
1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea has a molecular weight of 469.62 g/mol, XLogP of 4.72, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 3088019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).