1-cyclopentyl-3-[(2S)-3-(dimethylamino)-2-methylpropyl]-1-[(5-methylthiophen-2-yl)methyl]urea

C18H31N3OS — CID 125447401

IUPAC1-cyclopentyl-3-[(2S)-3-(dimethylamino)-2-methylpropyl]-1-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CN(C(=O)NC[C@H](C)CN(C)C)C2CCCC2)s1
InChIInChI=1S/C18H31N3OS/c1-14(12-20(3)4)11-19-18(22)21(16-7-5-6-8-16)13-17-10-9-15(2)23-17/h9-10,14,16H,5-8,11-13H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyDEFJSCAPBYEZRI-AWEZNQCLSA-N
MW337.53 g/mol
LogP3.71
Rot. Bonds7

About 1-cyclopentyl-3-[(2S)-3-(dimethylamino)-2-methylpropyl]-1-[(5-methylthiophen-2-yl)methyl]urea

1-cyclopentyl-3-[(2S)-3-(dimethylamino)-2-methylpropyl]-1-[(5-methylthiophen-2-yl)methyl]urea (PubChem CID 125447401) has the molecular formula C18H31N3OS and a molecular weight of 337.53 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(2S)-3-(dimethylamino)-2-methylpropyl]-1-[(5-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[(2S)-3-(dimethylamino)-2-methylpropyl]-1-[(5-methylthiophen-2-yl)methyl]urea
PubChem CID125447401
Molecular FormulaC18H31N3OS
Molecular Weight337.53 g/mol
Exact Mass337.22
IUPAC Name1-cyclopentyl-3-[(2S)-3-(dimethylamino)-2-methylpropyl]-1-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CN(C(=O)NC[C@H](C)CN(C)C)C2CCCC2)s1
InChIInChI=1S/C18H31N3OS/c1-14(12-20(3)4)11-19-18(22)21(16-7-5-6-8-16)13-17-10-9-15(2)23-17/h9-10,14,16H,5-8,11-13H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyDEFJSCAPBYEZRI-AWEZNQCLSA-N
XLogP3.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(2S)-3-(dimethylamino)-2-methylpropyl]-1-[(5-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-cyclopentyl-3-[(2S)-3-(dimethylamino)-2-methylpropyl]-1-[(5-methylthiophen-2-yl)methyl]urea (CID 125447401) is 1-cyclopentyl-3-[(2S)-3-(dimethylamino)-2-methylpropyl]-1-[(5-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[(2S)-3-(dimethylamino)-2-methylpropyl]-1-[(5-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-cyclopentyl-3-[(2S)-3-(dimethylamino)-2-methylpropyl]-1-[(5-methylthiophen-2-yl)methyl]urea is Cc1ccc(CN(C(=O)NC[C@H](C)CN(C)C)C2CCCC2)s1.
What is the InChIKey of 1-cyclopentyl-3-[(2S)-3-(dimethylamino)-2-methylpropyl]-1-[(5-methylthiophen-2-yl)methyl]urea?
The InChIKey is DEFJSCAPBYEZRI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H31N3OS/c1-14(12-20(3)4)11-19-18(22)21(16-7-5-6-8-16)13-17-10-9-15(2)23-17/h9-10,14,16H,5-8,11-13H2,1-4H3,(H,19,22)/t14-/m0/s1.
What are the key properties of 1-cyclopentyl-3-[(2S)-3-(dimethylamino)-2-methylpropyl]-1-[(5-methylthiophen-2-yl)methyl]urea?
1-cyclopentyl-3-[(2S)-3-(dimethylamino)-2-methylpropyl]-1-[(5-methylthiophen-2-yl)methyl]urea has a molecular weight of 337.53 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(2S)-3-(dimethylamino)-2-methylpropyl]-1-[(5-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 125447401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).