1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea

C22H24N6O2S2 — CID 90014407

IUPAC1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C22H24N6O2S2/c1-11(2)26-21(29)23-9-12-3-5-14-16(7-12)31-20-18(14)19(24-10-25-20)27-13-4-6-15-17(8-13)32-22(30)28-15/h4,6,8,10-12H,3,5,7,9H2,1-2H3,(H,28,30)(H2,23,26,29)(H,24,25,27)
InChIKeyZEHFUFWFWXRBLU-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.15
Rot. Bonds5

About 1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea

1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea (PubChem CID 90014407) has the molecular formula C22H24N6O2S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea
PubChem CID90014407
Molecular FormulaC22H24N6O2S2
Molecular Weight468.61 g/mol
Exact Mass468.14
IUPAC Name1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C22H24N6O2S2/c1-11(2)26-21(29)23-9-12-3-5-14-16(7-12)31-20-18(14)19(24-10-25-20)27-13-4-6-15-17(8-13)32-22(30)28-15/h4,6,8,10-12H,3,5,7,9H2,1-2H3,(H,28,30)(H2,23,26,29)(H,24,25,27)
InChIKeyZEHFUFWFWXRBLU-UHFFFAOYSA-N
XLogP4.15
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea (CID 90014407) is 1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCC1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1.
What is the InChIKey of 1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea?
The InChIKey is ZEHFUFWFWXRBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S2/c1-11(2)26-21(29)23-9-12-3-5-14-16(7-12)31-20-18(14)19(24-10-25-20)27-13-4-6-15-17(8-13)32-22(30)28-15/h4,6,8,10-12H,3,5,7,9H2,1-2H3,(H,28,30)(H2,23,26,29)(H,24,25,27).
What are the key properties of 1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea?
1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea has a molecular weight of 468.61 g/mol, XLogP of 4.15, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 90014407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).