1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea

C19H27N3OS — CID 94438674

IUPAC1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
SMILESC[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1ccccc1)N(C)C
InChIInChI=1S/C19H27N3OS/c1-15(11-17-9-10-24-14-17)21-19(23)20-13-18(22(2)3)12-16-7-5-4-6-8-16/h4-10,14-15,18H,11-13H2,1-3H3,(H2,20,21,23)/t15-,18-/m0/s1
InChIKeyLGUNAZMQJSOQTG-YJBOKZPZSA-N
MW345.51 g/mol
LogP3.15
Rot. Bonds8

About 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea

1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea (PubChem CID 94438674) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
PubChem CID94438674
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
SMILESC[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1ccccc1)N(C)C
InChIInChI=1S/C19H27N3OS/c1-15(11-17-9-10-24-14-17)21-19(23)20-13-18(22(2)3)12-16-7-5-4-6-8-16/h4-10,14-15,18H,11-13H2,1-3H3,(H2,20,21,23)/t15-,18-/m0/s1
InChIKeyLGUNAZMQJSOQTG-YJBOKZPZSA-N
XLogP3.15
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea (CID 94438674) is 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea is C[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1ccccc1)N(C)C.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?
The InChIKey is LGUNAZMQJSOQTG-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-15(11-17-9-10-24-14-17)21-19(23)20-13-18(22(2)3)12-16-7-5-4-6-8-16/h4-10,14-15,18H,11-13H2,1-3H3,(H2,20,21,23)/t15-,18-/m0/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?
1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea has a molecular weight of 345.51 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea is sourced from PubChem (CID 94438674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).