1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea

C14H24N2OS — CID 94755974

IUPAC1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
SMILESCCC(CC)N(C)C(=O)N[C@@H](C)Cc1ccsc1
InChIInChI=1S/C14H24N2OS/c1-5-13(6-2)16(4)14(17)15-11(3)9-12-7-8-18-10-12/h7-8,10-11,13H,5-6,9H2,1-4H3,(H,15,17)/t11-/m0/s1
InChIKeyQCOJDDKPDALEGB-NSHDSACASA-N
MW268.43 g/mol
LogP3.51
Rot. Bonds6

About 1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea

1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea (PubChem CID 94755974) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
PubChem CID94755974
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
SMILESCCC(CC)N(C)C(=O)N[C@@H](C)Cc1ccsc1
InChIInChI=1S/C14H24N2OS/c1-5-13(6-2)16(4)14(17)15-11(3)9-12-7-8-18-10-12/h7-8,10-11,13H,5-6,9H2,1-4H3,(H,15,17)/t11-/m0/s1
InChIKeyQCOJDDKPDALEGB-NSHDSACASA-N
XLogP3.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?
The IUPAC name of 1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea (CID 94755974) is 1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea.
What is the SMILES notation for 1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?
The canonical SMILES for 1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea is CCC(CC)N(C)C(=O)N[C@@H](C)Cc1ccsc1.
What is the InChIKey of 1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?
The InChIKey is QCOJDDKPDALEGB-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N2OS/c1-5-13(6-2)16(4)14(17)15-11(3)9-12-7-8-18-10-12/h7-8,10-11,13H,5-6,9H2,1-4H3,(H,15,17)/t11-/m0/s1.
What are the key properties of 1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?
1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea has a molecular weight of 268.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea is sourced from PubChem (CID 94755974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).