1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea

C16H21N3OS2 — CID 51910590

IUPAC1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea
SMILESCCC[C@@H](C)NC(=O)Nc1ccc(Sc2nc(C)cs2)cc1
InChIInChI=1S/C16H21N3OS2/c1-4-5-11(2)17-15(20)19-13-6-8-14(9-7-13)22-16-18-12(3)10-21-16/h6-11H,4-5H2,1-3H3,(H2,17,19,20)/t11-/m1/s1
InChIKeyWRCWQGPDORCBDE-LLVKDONJSA-N
MW335.50 g/mol
LogP4.91
Rot. Bonds6

About 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea

1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea (PubChem CID 51910590) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea.

Molecular Properties

Compound Name1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea
PubChem CID51910590
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea
SMILESCCC[C@@H](C)NC(=O)Nc1ccc(Sc2nc(C)cs2)cc1
InChIInChI=1S/C16H21N3OS2/c1-4-5-11(2)17-15(20)19-13-6-8-14(9-7-13)22-16-18-12(3)10-21-16/h6-11H,4-5H2,1-3H3,(H2,17,19,20)/t11-/m1/s1
InChIKeyWRCWQGPDORCBDE-LLVKDONJSA-N
XLogP4.91
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea with MolForge

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Related Compounds

2-methyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]butanamide
CID 47255295
ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate
CID 55813107
1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-(thiophen-2-ylmethyl)urea
CID 52732394
N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 55919792
3-methyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]butane-1-sulfonamide
CID 56573436
2-(4-methoxyphenyl)sulfanyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]acetamide
CID 55920308
1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide
CID 75416604
N-[4-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamoylamino]phenyl]propanamide
CID 95311131
N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 55920830
4-bromo-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]furan-3-carboxamide
CID 55921210
N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 55810921
(2S)-N-(4-ethylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7499741

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea?
The IUPAC name of 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea (CID 51910590) is 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea.
What is the SMILES notation for 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea?
The canonical SMILES for 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea is CCC[C@@H](C)NC(=O)Nc1ccc(Sc2nc(C)cs2)cc1.
What is the InChIKey of 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea?
The InChIKey is WRCWQGPDORCBDE-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-4-5-11(2)17-15(20)19-13-6-8-14(9-7-13)22-16-18-12(3)10-21-16/h6-11H,4-5H2,1-3H3,(H2,17,19,20)/t11-/m1/s1.
What are the key properties of 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea?
1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea has a molecular weight of 335.50 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-3-[(2R)-pentan-2-yl]urea is sourced from PubChem (CID 51910590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).