1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea

C16H21N3O2S — CID 110007093

IUPAC1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea
SMILESCc1csc(CCCNC(=O)N[C@H](CO)c2ccccc2)n1
InChIInChI=1S/C16H21N3O2S/c1-12-11-22-15(18-12)8-5-9-17-16(21)19-14(10-20)13-6-3-2-4-7-13/h2-4,6-7,11,14,20H,5,8-10H2,1H3,(H2,17,19,21)/t14-/m1/s1
InChIKeyHBWGCVTUTFSWMO-CQSZACIVSA-N
MW319.43 g/mol
LogP2.42
Rot. Bonds7

About 1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea

1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea (PubChem CID 110007093) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea
PubChem CID110007093
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea
SMILESCc1csc(CCCNC(=O)N[C@H](CO)c2ccccc2)n1
InChIInChI=1S/C16H21N3O2S/c1-12-11-22-15(18-12)8-5-9-17-16(21)19-14(10-20)13-6-3-2-4-7-13/h2-4,6-7,11,14,20H,5,8-10H2,1H3,(H2,17,19,21)/t14-/m1/s1
InChIKeyHBWGCVTUTFSWMO-CQSZACIVSA-N
XLogP2.42
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-phenylacetamide
CID 125176822
1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 94740192
1-hexyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 59924188
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 97008326
4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
CID 122022193
2-amino-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-phenylacetamide
CID 55175614
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110922351
1-[(2R)-3-methylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 94151930
1-[2-(1H-indol-2-yl)ethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea
CID 71913118
3-(4-methyl-1,3-thiazol-2-yl)-N-(3-phenylpropyl)propanamide
CID 110388471
2-chloro-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]benzamide
CID 110441971
1-(2-hydroxy-1-phenylethyl)-3-(3-propan-2-yloxypropyl)urea
CID 110894791

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea (CID 110007093) is 1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea is Cc1csc(CCCNC(=O)N[C@H](CO)c2ccccc2)n1.
What is the InChIKey of 1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The InChIKey is HBWGCVTUTFSWMO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-12-11-22-15(18-12)8-5-9-17-16(21)19-14(10-20)13-6-3-2-4-7-13/h2-4,6-7,11,14,20H,5,8-10H2,1H3,(H2,17,19,21)/t14-/m1/s1.
What are the key properties of 1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea has a molecular weight of 319.43 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea is sourced from PubChem (CID 110007093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).