1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea

C9H18N2O3S2 — CID 115578358

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O3S2/c1-14-4-3-10-9(15)11-6-8-2-5-16(12,13)7-8/h8H,2-7H2,1H3,(H2,10,11,15)
InChIKeyHMEMXKQUNIEHAQ-UHFFFAOYSA-N
MW266.39 g/mol
LogP-0.47
Rot. Bonds5

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea (PubChem CID 115578358) has the molecular formula C9H18N2O3S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea
PubChem CID115578358
Molecular FormulaC9H18N2O3S2
Molecular Weight266.39 g/mol
Exact Mass266.08
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O3S2/c1-14-4-3-10-9(15)11-6-8-2-5-16(12,13)7-8/h8H,2-7H2,1H3,(H2,10,11,15)
InChIKeyHMEMXKQUNIEHAQ-UHFFFAOYSA-N
XLogP-0.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide
CID 72923693
O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43828451
N-(2-methoxyethyl)-1,1-dioxothiane-3-carboxamide
CID 110849249
1-[(1,1-dioxothiolan-3-yl)methylamino]-3-methoxypropan-2-ol
CID 63928167
1-(2-cyclopentylethyl)-3-(2-methoxyethyl)thiourea
CID 115578349
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43827882
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(methoxymethyl)benzamide
CID 94021918
1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea
CID 115599220
6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 43828162
2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate
CID 43828498
O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 102566969

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea (CID 115578358) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is HMEMXKQUNIEHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S2/c1-14-4-3-10-9(15)11-6-8-2-5-16(12,13)7-8/h8H,2-7H2,1H3,(H2,10,11,15).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 266.39 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 115578358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).