dihydroxymethylthiourea

C2H6N2O2S — CID 141012549

IUPACdihydroxymethylthiourea
SMILESNC(=S)NC(O)O
InChIInChI=1S/C2H6N2O2S/c3-1(7)4-2(5)6/h2,5-6H,(H3,3,4,7)
InChIKeyCVVWXNBLGYHJLT-UHFFFAOYSA-N
MW122.15 g/mol
LogP-1.91
Rot. Bonds1

About dihydroxymethylthiourea

dihydroxymethylthiourea (PubChem CID 141012549) has the molecular formula C2H6N2O2S and a molecular weight of 122.15 g/mol. Its IUPAC name is dihydroxymethylthiourea.

Molecular Properties

Compound Namedihydroxymethylthiourea
PubChem CID141012549
Molecular FormulaC2H6N2O2S
Molecular Weight122.15 g/mol
Exact Mass122.01
IUPAC Namedihydroxymethylthiourea
SMILESNC(=S)NC(O)O
InChIInChI=1S/C2H6N2O2S/c3-1(7)4-2(5)6/h2,5-6H,(H3,3,4,7)
InChIKeyCVVWXNBLGYHJLT-UHFFFAOYSA-N
XLogP-1.91
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.15
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methylpentan-2-ylthiourea
CID 43372233
CID 173119695
CID 173119695
2-(carbamothioylamino)propanoic acid;hydrochloride
CID 141048433
[(1R)-1-phenylethyl]thiourea
CID 696701
ethyl 2-(carbamothioylamino)propanoate
CID 61498979
tetradecan-2-ylthiourea
CID 21132755
carbamodithioic acid;propan-2-ol
CID 71434937
(carbamothioylamino)oxythiourea
CID 174275011
[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea
CID 174398646
sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride
CID 175370370
tert-butyl 2-(carbamothioylamino)propanoate
CID 141124888
2-(carbamothioylamino)-N-propylpropanamide
CID 61476796

Frequently Asked Questions

What is the IUPAC name of dihydroxymethylthiourea?
The IUPAC name of dihydroxymethylthiourea (CID 141012549) is dihydroxymethylthiourea.
What is the SMILES notation for dihydroxymethylthiourea?
The canonical SMILES for dihydroxymethylthiourea is NC(=S)NC(O)O.
What is the InChIKey of dihydroxymethylthiourea?
The InChIKey is CVVWXNBLGYHJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N2O2S/c3-1(7)4-2(5)6/h2,5-6H,(H3,3,4,7).
What are the key properties of dihydroxymethylthiourea?
dihydroxymethylthiourea has a molecular weight of 122.15 g/mol, XLogP of -1.91, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxymethylthiourea is sourced from PubChem (CID 141012549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).