1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea

C17H17N3OS2 — CID 71895963

IUPAC1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea
SMILESCc1nc2ccc(NC(=O)N(Cc3cccs3)C3CC3)cc2s1
InChIInChI=1S/C17H17N3OS2/c1-11-18-15-7-4-12(9-16(15)23-11)19-17(21)20(13-5-6-13)10-14-3-2-8-22-14/h2-4,7-9,13H,5-6,10H2,1H3,(H,19,21)
InChIKeyCIROCTGWUIRKGY-UHFFFAOYSA-N
MW343.48 g/mol
LogP4.86
Rot. Bonds4

About 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea

1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea (PubChem CID 71895963) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea
PubChem CID71895963
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea
SMILESCc1nc2ccc(NC(=O)N(Cc3cccs3)C3CC3)cc2s1
InChIInChI=1S/C17H17N3OS2/c1-11-18-15-7-4-12(9-16(15)23-11)19-17(21)20(13-5-6-13)10-14-3-2-8-22-14/h2-4,7-9,13H,5-6,10H2,1H3,(H,19,21)
InChIKeyCIROCTGWUIRKGY-UHFFFAOYSA-N
XLogP4.86
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
CID 72864955
1-(1-ethylpiperidin-4-yl)-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)urea
CID 20908177
N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4786603
N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 55922726
1-(2-hydroxyethyl)-1-methyl-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 111431159
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31529238
3-tert-butyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)urea
CID 113224633
1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 95774085
3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea
CID 17325194
2-(cyclopentylamino)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60848317
N-(2-methyl-1,3-benzothiazol-6-yl)-2-(oxetan-3-yl)acetamide
CID 112523804
2-(azetidin-3-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 64617382

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea (CID 71895963) is 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea is Cc1nc2ccc(NC(=O)N(Cc3cccs3)C3CC3)cc2s1.
What is the InChIKey of 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea?
The InChIKey is CIROCTGWUIRKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-11-18-15-7-4-12(9-16(15)23-11)19-17(21)20(13-5-6-13)10-14-3-2-8-22-14/h2-4,7-9,13H,5-6,10H2,1H3,(H,19,21).
What are the key properties of 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea?
1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea has a molecular weight of 343.48 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 71895963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).