1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1R)-2-methylsulfanyl-1-phenylethyl]urea

C16H24N2O2S — CID 97321334

IUPAC1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1R)-2-methylsulfanyl-1-phenylethyl]urea
SMILESCSC[C@H](NC(=O)N[C@@](C)(CO)C1CC1)c1ccccc1
InChIInChI=1S/C16H24N2O2S/c1-16(11-19,13-8-9-13)18-15(20)17-14(10-21-2)12-6-4-3-5-7-12/h3-7,13-14,19H,8-11H2,1-2H3,(H2,17,18,20)/t14-,16-/m0/s1
InChIKeyKCJXOEFLXQOKCI-HOCLYGCPSA-N
MW308.45 g/mol
LogP2.55
Rot. Bonds7

About 1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1R)-2-methylsulfanyl-1-phenylethyl]urea

1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1R)-2-methylsulfanyl-1-phenylethyl]urea (PubChem CID 97321334) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1R)-2-methylsulfanyl-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1R)-2-methylsulfanyl-1-phenylethyl]urea
PubChem CID97321334
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1R)-2-methylsulfanyl-1-phenylethyl]urea
SMILESCSC[C@H](NC(=O)N[C@@](C)(CO)C1CC1)c1ccccc1
InChIInChI=1S/C16H24N2O2S/c1-16(11-19,13-8-9-13)18-15(20)17-14(10-21-2)12-6-4-3-5-7-12/h3-7,13-14,19H,8-11H2,1-2H3,(H2,17,18,20)/t14-,16-/m0/s1
InChIKeyKCJXOEFLXQOKCI-HOCLYGCPSA-N
XLogP2.55
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1R)-2-methylsulfanyl-1-phenylethyl]urea?
The IUPAC name of 1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1R)-2-methylsulfanyl-1-phenylethyl]urea (CID 97321334) is 1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1R)-2-methylsulfanyl-1-phenylethyl]urea.
What is the SMILES notation for 1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1R)-2-methylsulfanyl-1-phenylethyl]urea?
The canonical SMILES for 1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1R)-2-methylsulfanyl-1-phenylethyl]urea is CSC[C@H](NC(=O)N[C@@](C)(CO)C1CC1)c1ccccc1.
What is the InChIKey of 1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1R)-2-methylsulfanyl-1-phenylethyl]urea?
The InChIKey is KCJXOEFLXQOKCI-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-16(11-19,13-8-9-13)18-15(20)17-14(10-21-2)12-6-4-3-5-7-12/h3-7,13-14,19H,8-11H2,1-2H3,(H2,17,18,20)/t14-,16-/m0/s1.
What are the key properties of 1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1R)-2-methylsulfanyl-1-phenylethyl]urea?
1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1R)-2-methylsulfanyl-1-phenylethyl]urea has a molecular weight of 308.45 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1R)-2-methylsulfanyl-1-phenylethyl]urea is sourced from PubChem (CID 97321334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).