1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea

C15H20N2O2S2 — CID 8677912

IUPAC1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
SMILESO=S1(=O)CC[C@@H](N(Cc2ccccc2)C(=S)NC2CC2)C1
InChIInChI=1S/C15H20N2O2S2/c18-21(19)9-8-14(11-21)17(15(20)16-13-6-7-13)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,16,20)/t14-/m1/s1
InChIKeyUENIGHWRSOEWMT-CQSZACIVSA-N
MW324.47 g/mol
LogP1.71
Rot. Bonds4

About 1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea

1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 8677912) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
PubChem CID8677912
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
SMILESO=S1(=O)CC[C@@H](N(Cc2ccccc2)C(=S)NC2CC2)C1
InChIInChI=1S/C15H20N2O2S2/c18-21(19)9-8-14(11-21)17(15(20)16-13-6-7-13)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,16,20)/t14-/m1/s1
InChIKeyUENIGHWRSOEWMT-CQSZACIVSA-N
XLogP1.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea
CID 51430350
1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8655216
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea
CID 17065687
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 9231953
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-benzyl-3,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 8781845
methyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754460
1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 9231459
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea (CID 8677912) is 1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea is O=S1(=O)CC[C@@H](N(Cc2ccccc2)C(=S)NC2CC2)C1.
What is the InChIKey of 1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is UENIGHWRSOEWMT-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c18-21(19)9-8-14(11-21)17(15(20)16-13-6-7-13)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,16,20)/t14-/m1/s1.
What are the key properties of 1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 324.47 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 8677912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).