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

C20H17N5O2S3 — CID 3088017

IUPAC1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea
SMILESO=S(=O)(NNc1nc2ccccc2s1)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C20H17N5O2S3/c26-30(27,25-24-20-23-17-8-4-5-9-18(17)29-20)16-12-10-15(11-13-16)22-19(28)21-14-6-2-1-3-7-14/h1-13,25H,(H,23,24)(H2,21,22,28)
InChIKeyMGQRUGSJPCLDCV-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.41
Rot. Bonds6

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

1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea (PubChem CID 3088017) has the molecular formula C20H17N5O2S3 and a molecular weight of 455.59 g/mol. Its IUPAC name is 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea
PubChem CID3088017
Molecular FormulaC20H17N5O2S3
Molecular Weight455.59 g/mol
Exact Mass455.05
IUPAC Name1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea
SMILESO=S(=O)(NNc1nc2ccccc2s1)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C20H17N5O2S3/c26-30(27,25-24-20-23-17-8-4-5-9-18(17)29-20)16-12-10-15(11-13-16)22-19(28)21-14-6-2-1-3-7-14/h1-13,25H,(H,23,24)(H2,21,22,28)
InChIKeyMGQRUGSJPCLDCV-UHFFFAOYSA-N
XLogP4.41
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.41
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-(2-methylphenyl)thiourea
CID 3088019
1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea
CID 155810324
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890
sodium N-(1,3-benzothiazol-2-yl)carbamodithioate
CID 23699803
1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea
CID 10099423
1-[4-(ethylsulfamoyl)phenyl]-3-phenylthiourea
CID 19680507
N'-(benzenesulfonyl)-1,3-benzothiazole-2-carbohydrazide
CID 125485508
(1,3-benzothiazol-2-ylamino)thiourea
CID 14712207
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
(1,3-benzothiazol-2-ylamino)carbamodithioic acid
CID 134108840
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea
CID 46394211

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea (CID 3088017) is 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea is O=S(=O)(NNc1nc2ccccc2s1)c1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea?
The InChIKey is MGQRUGSJPCLDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S3/c26-30(27,25-24-20-23-17-8-4-5-9-18(17)29-20)16-12-10-15(11-13-16)22-19(28)21-14-6-2-1-3-7-14/h1-13,25H,(H,23,24)(H2,21,22,28).
What are the key properties of 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea?
1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea has a molecular weight of 455.59 g/mol, XLogP of 4.41, 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-phenylthiourea is sourced from PubChem (CID 3088017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).