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

C16H21N3OS2 — CID 129331247

IUPAC1-methyl-1-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-3-(4-methylthiophen-3-yl)urea
SMILESCc1nc2c(s1)CCC[C@H]2CN(C)C(=O)Nc1cscc1C
InChIInChI=1S/C16H21N3OS2/c1-10-8-21-9-13(10)18-16(20)19(3)7-12-5-4-6-14-15(12)17-11(2)22-14/h8-9,12H,4-7H2,1-3H3,(H,18,20)/t12-/m0/s1
InChIKeyJBQBLEIHQUWJLW-LBPRGKRZSA-N
MW335.50 g/mol
LogP4.41
Rot. Bonds3

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

1-methyl-1-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-3-(4-methylthiophen-3-yl)urea (PubChem CID 129331247) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 1-methyl-1-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-3-(4-methylthiophen-3-yl)urea.

Molecular Properties

Compound Name1-methyl-1-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-3-(4-methylthiophen-3-yl)urea
PubChem CID129331247
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name1-methyl-1-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-3-(4-methylthiophen-3-yl)urea
SMILESCc1nc2c(s1)CCC[C@H]2CN(C)C(=O)Nc1cscc1C
InChIInChI=1S/C16H21N3OS2/c1-10-8-21-9-13(10)18-16(20)19(3)7-12-5-4-6-14-15(12)17-11(2)22-14/h8-9,12H,4-7H2,1-3H3,(H,18,20)/t12-/m0/s1
InChIKeyJBQBLEIHQUWJLW-LBPRGKRZSA-N
XLogP4.41
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-3-(4-methylthiophen-3-yl)urea?
The IUPAC name of 1-methyl-1-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-3-(4-methylthiophen-3-yl)urea (CID 129331247) is 1-methyl-1-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-3-(4-methylthiophen-3-yl)urea.
What is the SMILES notation for 1-methyl-1-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-3-(4-methylthiophen-3-yl)urea?
The canonical SMILES for 1-methyl-1-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-3-(4-methylthiophen-3-yl)urea is Cc1nc2c(s1)CCC[C@H]2CN(C)C(=O)Nc1cscc1C.
What is the InChIKey of 1-methyl-1-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-3-(4-methylthiophen-3-yl)urea?
The InChIKey is JBQBLEIHQUWJLW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-10-8-21-9-13(10)18-16(20)19(3)7-12-5-4-6-14-15(12)17-11(2)22-14/h8-9,12H,4-7H2,1-3H3,(H,18,20)/t12-/m0/s1.
What are the key properties of 1-methyl-1-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-3-(4-methylthiophen-3-yl)urea?
1-methyl-1-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-3-(4-methylthiophen-3-yl)urea has a molecular weight of 335.50 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-3-(4-methylthiophen-3-yl)urea is sourced from PubChem (CID 129331247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).