3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea

C9H18N2O4S2 — CID 40549359

IUPAC3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea
SMILESO=S1(=O)CC[C@H](NC(=S)N(CCO)CCO)C1
InChIInChI=1S/C9H18N2O4S2/c12-4-2-11(3-5-13)9(16)10-8-1-6-17(14,15)7-8/h8,12-13H,1-7H2,(H,10,16)/t8-/m0/s1
InChIKeyAHZZGCOWDRPINU-QMMMGPOBSA-N
MW282.39 g/mol
LogP-1.67
Rot. Bonds5

About 3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea

3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea (PubChem CID 40549359) has the molecular formula C9H18N2O4S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea
PubChem CID40549359
Molecular FormulaC9H18N2O4S2
Molecular Weight282.39 g/mol
Exact Mass282.07
IUPAC Name3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea
SMILESO=S1(=O)CC[C@H](NC(=S)N(CCO)CCO)C1
InChIInChI=1S/C9H18N2O4S2/c12-4-2-11(3-5-13)9(16)10-8-1-6-17(14,15)7-8/h8,12-13H,1-7H2,(H,10,16)/t8-/m0/s1
InChIKeyAHZZGCOWDRPINU-QMMMGPOBSA-N
XLogP-1.67
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
1-butyl-1,3-bis(1,1-dioxothiolan-3-yl)thiourea
CID 4521203
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea
CID 40603718
1-(1,1-dioxothiolan-3-yl)-3-propylthiourea
CID 74645340
2-[cyclohexyl(2-hydroxyethyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 60694187
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
2-[[(3S)-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7058904
N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
CID 42546178
N-(1,1-dioxothiolan-3-yl)carbamoyl iodide
CID 126633838
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea?
The IUPAC name of 3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea (CID 40549359) is 3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea.
What is the SMILES notation for 3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea?
The canonical SMILES for 3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea is O=S1(=O)CC[C@H](NC(=S)N(CCO)CCO)C1.
What is the InChIKey of 3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea?
The InChIKey is AHZZGCOWDRPINU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2O4S2/c12-4-2-11(3-5-13)9(16)10-8-1-6-17(14,15)7-8/h8,12-13H,1-7H2,(H,10,16)/t8-/m0/s1.
What are the key properties of 3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea?
3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea has a molecular weight of 282.39 g/mol, XLogP of -1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea is sourced from PubChem (CID 40549359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).