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

C11H16N2OS2 — CID 970924

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)NC[C@@H]1CCCO1
InChIInChI=1S/C11H16N2OS2/c15-11(12-7-9-3-1-5-14-9)13-8-10-4-2-6-16-10/h2,4,6,9H,1,3,5,7-8H2,(H2,12,13,15)/t9-/m0/s1
InChIKeyHMBTYKGMOPBYLG-VIFPVBQESA-N
MW256.40 g/mol
LogP1.89
Rot. Bonds4

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

1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 970924) has the molecular formula C11H16N2OS2 and a molecular weight of 256.40 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea
PubChem CID970924
Molecular FormulaC11H16N2OS2
Molecular Weight256.40 g/mol
Exact Mass256.07
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)NC[C@@H]1CCCO1
InChIInChI=1S/C11H16N2OS2/c15-11(12-7-9-3-1-5-14-9)13-8-10-4-2-6-16-10/h2,4,6,9H,1,3,5,7-8H2,(H2,12,13,15)/t9-/m0/s1
InChIKeyHMBTYKGMOPBYLG-VIFPVBQESA-N
XLogP1.89
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(oxolan-2-ylmethyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2956318
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 972556
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 9410123
N-[[(2S)-oxolan-2-yl]methyl]-3-thiophen-2-ylpropanamide
CID 93174433
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea
CID 51428347
1-cyclopropyl-3-(thiophen-2-ylmethyl)thiourea
CID 2730103
4-[[[(2R)-oxolan-2-yl]methylcarbamothioylamino]methyl]benzoic acid
CID 970287
4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid
CID 2955391
1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077068
N-(oxolan-2-ylmethyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 47006892

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea (CID 970924) is 1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea is S=C(NCc1cccs1)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is HMBTYKGMOPBYLG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2OS2/c15-11(12-7-9-3-1-5-14-9)13-8-10-4-2-6-16-10/h2,4,6,9H,1,3,5,7-8H2,(H2,12,13,15)/t9-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea?
1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 256.40 g/mol, XLogP of 1.89, 4 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-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 970924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).