1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea

C15H19N3O2S2 — CID 97067073

IUPAC1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea
SMILESCc1nc(CCNC(=O)Nc2ccc([S@](C)=O)cc2)sc1C
InChIInChI=1S/C15H19N3O2S2/c1-10-11(2)21-14(17-10)8-9-16-15(19)18-12-4-6-13(7-5-12)22(3)20/h4-7H,8-9H2,1-3H3,(H2,16,18,19)/t22-/m0/s1
InChIKeyRTIOLMXHCSWKAP-QFIPXVFZSA-N
MW337.47 g/mol
LogP2.86
Rot. Bonds5

About 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea

1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea (PubChem CID 97067073) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea
PubChem CID97067073
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea
SMILESCc1nc(CCNC(=O)Nc2ccc([S@](C)=O)cc2)sc1C
InChIInChI=1S/C15H19N3O2S2/c1-10-11(2)21-14(17-10)8-9-16-15(19)18-12-4-6-13(7-5-12)22(3)20/h4-7H,8-9H2,1-3H3,(H2,16,18,19)/t22-/m0/s1
InChIKeyRTIOLMXHCSWKAP-QFIPXVFZSA-N
XLogP2.86
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea?
The IUPAC name of 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea (CID 97067073) is 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea.
What is the SMILES notation for 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea?
The canonical SMILES for 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea is Cc1nc(CCNC(=O)Nc2ccc([S@](C)=O)cc2)sc1C.
What is the InChIKey of 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea?
The InChIKey is RTIOLMXHCSWKAP-QFIPXVFZSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-10-11(2)21-14(17-10)8-9-16-15(19)18-12-4-6-13(7-5-12)22(3)20/h4-7H,8-9H2,1-3H3,(H2,16,18,19)/t22-/m0/s1.
What are the key properties of 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea?
1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea has a molecular weight of 337.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea is sourced from PubChem (CID 97067073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).