1-(1,1-dioxothiolan-3-yl)-3-propylthiourea

C8H16N2O2S2 — CID 74645340

IUPAC1-(1,1-dioxothiolan-3-yl)-3-propylthiourea
SMILESCCCNC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O2S2/c1-2-4-9-8(13)10-7-3-5-14(11,12)6-7/h7H,2-6H2,1H3,(H2,9,10,13)
InChIKeyOKDQYQSBBFMRDG-UHFFFAOYSA-N
MW236.36 g/mol
LogP0.05
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-3-propylthiourea

1-(1,1-dioxothiolan-3-yl)-3-propylthiourea (PubChem CID 74645340) has the molecular formula C8H16N2O2S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-propylthiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-propylthiourea
PubChem CID74645340
Molecular FormulaC8H16N2O2S2
Molecular Weight236.36 g/mol
Exact Mass236.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-propylthiourea
SMILESCCCNC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O2S2/c1-2-4-9-8(13)10-7-3-5-14(11,12)6-7/h7H,2-6H2,1H3,(H2,9,10,13)
InChIKeyOKDQYQSBBFMRDG-UHFFFAOYSA-N
XLogP0.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 50.05
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-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
CID 7178311
N-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide
CID 43076178
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea
CID 40603718
1-cyclooctyl-3-propylthiourea
CID 19650537
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
4-N-(1,1-dioxothiolan-3-yl)-2-N-propylpyridine-2,4-dicarboxamide
CID 109077860
O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 16637214
3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea
CID 40549359
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
CID 3347206
N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
CID 42546178
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-propylthiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-propylthiourea (CID 74645340) is 1-(1,1-dioxothiolan-3-yl)-3-propylthiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-propylthiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-propylthiourea is CCCNC(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-propylthiourea?
The InChIKey is OKDQYQSBBFMRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S2/c1-2-4-9-8(13)10-7-3-5-14(11,12)6-7/h7H,2-6H2,1H3,(H2,9,10,13).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-propylthiourea?
1-(1,1-dioxothiolan-3-yl)-3-propylthiourea has a molecular weight of 236.36 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-propylthiourea is sourced from PubChem (CID 74645340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).