1-cyclopropyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

C20H25N3O2S — CID 112824605

IUPAC1-cyclopropyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCC1CC1c1ccc(CN(C(=O)Nc2nc3c(s2)CCCC3)C2CC2)o1
InChIInChI=1S/C20H25N3O2S/c1-12-10-15(12)17-9-8-14(25-17)11-23(13-6-7-13)20(24)22-19-21-16-4-2-3-5-18(16)26-19/h8-9,12-13,15H,2-7,10-11H2,1H3,(H,21,22,24)
InChIKeyAMMNDPVUPWETEM-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.93
Rot. Bonds5

About 1-cyclopropyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

1-cyclopropyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 112824605) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-cyclopropyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-cyclopropyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
PubChem CID112824605
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-cyclopropyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCC1CC1c1ccc(CN(C(=O)Nc2nc3c(s2)CCCC3)C2CC2)o1
InChIInChI=1S/C20H25N3O2S/c1-12-10-15(12)17-9-8-14(25-17)11-23(13-6-7-13)20(24)22-19-21-16-4-2-3-5-18(16)26-19/h8-9,12-13,15H,2-7,10-11H2,1H3,(H,21,22,24)
InChIKeyAMMNDPVUPWETEM-UHFFFAOYSA-N
XLogP4.93
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-cyclopropyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 112824605) is 1-cyclopropyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-cyclopropyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-cyclopropyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is CC1CC1c1ccc(CN(C(=O)Nc2nc3c(s2)CCCC3)C2CC2)o1.
What is the InChIKey of 1-cyclopropyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The InChIKey is AMMNDPVUPWETEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-12-10-15(12)17-9-8-14(25-17)11-23(13-6-7-13)20(24)22-19-21-16-4-2-3-5-18(16)26-19/h8-9,12-13,15H,2-7,10-11H2,1H3,(H,21,22,24).
What are the key properties of 1-cyclopropyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
1-cyclopropyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 371.51 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 112824605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).