1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea

C16H20N4OS — CID 129328842

IUPAC1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
SMILESCc1nc2c(s1)CCC[C@H]2CNC(=O)Nc1ccncc1C
InChIInChI=1S/C16H20N4OS/c1-10-8-17-7-6-13(10)20-16(21)18-9-12-4-3-5-14-15(12)19-11(2)22-14/h6-8,12H,3-5,9H2,1-2H3,(H2,17,18,20,21)/t12-/m0/s1
InChIKeyCMICYJNOSHYYGG-LBPRGKRZSA-N
MW316.43 g/mol
LogP3.40
Rot. Bonds3

About 1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea

1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea (PubChem CID 129328842) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
PubChem CID129328842
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
SMILESCc1nc2c(s1)CCC[C@H]2CNC(=O)Nc1ccncc1C
InChIInChI=1S/C16H20N4OS/c1-10-8-17-7-6-13(10)20-16(21)18-9-12-4-3-5-14-15(12)19-11(2)22-14/h6-8,12H,3-5,9H2,1-2H3,(H2,17,18,20,21)/t12-/m0/s1
InChIKeyCMICYJNOSHYYGG-LBPRGKRZSA-N
XLogP3.40
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea?
The IUPAC name of 1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea (CID 129328842) is 1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea.
What is the SMILES notation for 1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea?
The canonical SMILES for 1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea is Cc1nc2c(s1)CCC[C@H]2CNC(=O)Nc1ccncc1C.
What is the InChIKey of 1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea?
The InChIKey is CMICYJNOSHYYGG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-10-8-17-7-6-13(10)20-16(21)18-9-12-4-3-5-14-15(12)19-11(2)22-14/h6-8,12H,3-5,9H2,1-2H3,(H2,17,18,20,21)/t12-/m0/s1.
What are the key properties of 1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea?
1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea has a molecular weight of 316.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea is sourced from PubChem (CID 129328842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).