1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea

C14H24N2O5S3 — CID 3788612

IUPAC1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea
SMILESO=S1(=O)CCC(NC(=S)N(CC2CCCO2)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C14H24N2O5S3/c17-23(18)6-3-11(9-23)15-14(22)16(8-13-2-1-5-21-13)12-4-7-24(19,20)10-12/h11-13H,1-10H2,(H,15,22)
InChIKeyYKGFCQJRBLHZHN-UHFFFAOYSA-N
MW396.56 g/mol
LogP-0.28
Rot. Bonds4

About 1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea

1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 3788612) has the molecular formula C14H24N2O5S3 and a molecular weight of 396.56 g/mol. Its IUPAC name is 1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea
PubChem CID3788612
Molecular FormulaC14H24N2O5S3
Molecular Weight396.56 g/mol
Exact Mass396.08
IUPAC Name1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea
SMILESO=S1(=O)CCC(NC(=S)N(CC2CCCO2)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C14H24N2O5S3/c17-23(18)6-3-11(9-23)15-14(22)16(8-13-2-1-5-21-13)12-4-7-24(19,20)10-12/h11-13H,1-10H2,(H,15,22)
InChIKeyYKGFCQJRBLHZHN-UHFFFAOYSA-N
XLogP-0.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8680751
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8680739
1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8680787
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769817
3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769759
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8769796
1-butyl-1,3-bis(1,1-dioxothiolan-3-yl)thiourea
CID 4521203
3-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95150130
cis-(1R,2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119750
2-[acetyl(oxolan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113160234
2-[cyclohexyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409966
2-[cyclopropyl(ethyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94025370

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea (CID 3788612) is 1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea is O=S1(=O)CCC(NC(=S)N(CC2CCCO2)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is YKGFCQJRBLHZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5S3/c17-23(18)6-3-11(9-23)15-14(22)16(8-13-2-1-5-21-13)12-4-7-24(19,20)10-12/h11-13H,1-10H2,(H,15,22).
What are the key properties of 1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea?
1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 396.56 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3788612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).