1-[(3R)-thian-3-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea

C15H17N3OS2 — CID 96528063

IUPAC1-[(3R)-thian-3-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2nccs2)c1)N[C@@H]1CCCSC1
InChIInChI=1S/C15H17N3OS2/c19-15(18-13-5-2-7-20-10-13)17-12-4-1-3-11(9-12)14-16-6-8-21-14/h1,3-4,6,8-9,13H,2,5,7,10H2,(H2,17,18,19)/t13-/m1/s1
InChIKeyAVGKVPNUFUKNOM-CYBMUJFWSA-N
MW319.45 g/mol
LogP3.83
Rot. Bonds3

About 1-[(3R)-thian-3-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea

1-[(3R)-thian-3-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea (PubChem CID 96528063) has the molecular formula C15H17N3OS2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[(3R)-thian-3-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-thian-3-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea
PubChem CID96528063
Molecular FormulaC15H17N3OS2
Molecular Weight319.45 g/mol
Exact Mass319.08
IUPAC Name1-[(3R)-thian-3-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2nccs2)c1)N[C@@H]1CCCSC1
InChIInChI=1S/C15H17N3OS2/c19-15(18-13-5-2-7-20-10-13)17-12-4-1-3-11(9-12)14-16-6-8-21-14/h1,3-4,6,8-9,13H,2,5,7,10H2,(H2,17,18,19)/t13-/m1/s1
InChIKeyAVGKVPNUFUKNOM-CYBMUJFWSA-N
XLogP3.83
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-thiazol-2-yl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119164418
(2R)-N-[3-(1,3-thiazol-2-yl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119399855
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea
CID 111631344
N-cyclopentyl-3-(1,3-thiazol-2-yl)aniline
CID 54864565
1-(2-hydroxyethyl)-3-[3-(1,3-thiazol-2-yl)phenyl]urea
CID 47442231
1-acetyl-N-[3-(1,3-thiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 51090657
1-benzyl-3-[3-(1,3-thiazol-2-yl)phenyl]urea
CID 60545932
1-phenyl-3-(thiolan-3-yl)urea
CID 2805565
2-bromo-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide
CID 107904091
2-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]thian-3-amine
CID 79957399
2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid
CID 107796478
1,1-dioxo-N-[3-(1,3-thiazol-2-yl)phenyl]thian-4-amine
CID 60935054

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-thian-3-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea?
The IUPAC name of 1-[(3R)-thian-3-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea (CID 96528063) is 1-[(3R)-thian-3-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-thian-3-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-[(3R)-thian-3-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea is O=C(Nc1cccc(-c2nccs2)c1)N[C@@H]1CCCSC1.
What is the InChIKey of 1-[(3R)-thian-3-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea?
The InChIKey is AVGKVPNUFUKNOM-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17N3OS2/c19-15(18-13-5-2-7-20-10-13)17-12-4-1-3-11(9-12)14-16-6-8-21-14/h1,3-4,6,8-9,13H,2,5,7,10H2,(H2,17,18,19)/t13-/m1/s1.
What are the key properties of 1-[(3R)-thian-3-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea?
1-[(3R)-thian-3-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea has a molecular weight of 319.45 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-thian-3-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea is sourced from PubChem (CID 96528063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).