methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate

C8H15N3O3S — CID 17373236

IUPACmethyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
SMILESCOC(=O)NNC(=S)NCC1CCCO1
InChIInChI=1S/C8H15N3O3S/c1-13-8(12)11-10-7(15)9-5-6-3-2-4-14-6/h6H,2-5H2,1H3,(H,11,12)(H2,9,10,15)
InChIKeyMCAMMAUNBFDDFP-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.10
Rot. Bonds2

About methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate

methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate (PubChem CID 17373236) has the molecular formula C8H15N3O3S and a molecular weight of 233.29 g/mol. Its IUPAC name is methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate.

Molecular Properties

Compound Namemethyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
PubChem CID17373236
Molecular FormulaC8H15N3O3S
Molecular Weight233.29 g/mol
Exact Mass233.08
IUPAC Namemethyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
SMILESCOC(=O)NNC(=S)NCC1CCCO1
InChIInChI=1S/C8H15N3O3S/c1-13-8(12)11-10-7(15)9-5-6-3-2-4-14-6/h6H,2-5H2,1H3,(H,11,12)(H2,9,10,15)
InChIKeyMCAMMAUNBFDDFP-UHFFFAOYSA-N
XLogP-0.10
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3R)-3-hydroxybutanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27459491
1-[[(3R)-3-hydroxybutanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27459483
1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40645880
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280
1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea
CID 17373451
1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40632908
2-methyl-N-(oxolan-2-ylmethylcarbamothioyl)propanamide
CID 19176066
1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637215
1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 27000622
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 17373498

Frequently Asked Questions

What is the IUPAC name of methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate?
The IUPAC name of methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate (CID 17373236) is methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate.
What is the SMILES notation for methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate?
The canonical SMILES for methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate is COC(=O)NNC(=S)NCC1CCCO1.
What is the InChIKey of methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate?
The InChIKey is MCAMMAUNBFDDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O3S/c1-13-8(12)11-10-7(15)9-5-6-3-2-4-14-6/h6H,2-5H2,1H3,(H,11,12)(H2,9,10,15).
What are the key properties of methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate?
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate has a molecular weight of 233.29 g/mol, XLogP of -0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate is sourced from PubChem (CID 17373236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).