1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea

C14H20N2OS2 — CID 9284064

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea
SMILESS=C(NCCSc1ccccc1)NC[C@@H]1CCCO1
InChIInChI=1S/C14H20N2OS2/c18-14(16-11-12-5-4-9-17-12)15-8-10-19-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H2,15,16,18)/t12-/m0/s1
InChIKeyLEDSBYOCAQRSLH-LBPRGKRZSA-N
MW296.46 g/mol
LogP2.42
Rot. Bonds6

About 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea

1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea (PubChem CID 9284064) has the molecular formula C14H20N2OS2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea
PubChem CID9284064
Molecular FormulaC14H20N2OS2
Molecular Weight296.46 g/mol
Exact Mass296.10
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea
SMILESS=C(NCCSc1ccccc1)NC[C@@H]1CCCO1
InChIInChI=1S/C14H20N2OS2/c18-14(16-11-12-5-4-9-17-12)15-8-10-19-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H2,15,16,18)/t12-/m0/s1
InChIKeyLEDSBYOCAQRSLH-LBPRGKRZSA-N
XLogP2.42
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
oxolan-2-ylmethyl N-(2-phenylsulfanylethyl)carbamate
CID 119038406
[(2R)-oxolan-2-yl]methyl N-(2-phenylsulfanylethyl)carbamate
CID 100762774
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320
1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea
CID 71903145
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
N-[[(2S)-oxolan-2-yl]methyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 94016602
1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea
CID 19675335
1-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-3-phenylurea
CID 51455340
1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077068
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea (CID 9284064) is 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea is S=C(NCCSc1ccccc1)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea?
The InChIKey is LEDSBYOCAQRSLH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2OS2/c18-14(16-11-12-5-4-9-17-12)15-8-10-19-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H2,15,16,18)/t12-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea?
1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea has a molecular weight of 296.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea is sourced from PubChem (CID 9284064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).