1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea

C6H13N3O2S — CID 61023162

IUPAC1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea
SMILESNNC(=S)NCC1COCCO1
InChIInChI=1S/C6H13N3O2S/c7-9-6(12)8-3-5-4-10-1-2-11-5/h5H,1-4,7H2,(H2,8,9,12)
InChIKeyQJPTZTHSIJNGNT-UHFFFAOYSA-N
MW191.26 g/mol
LogP-1.26
Rot. Bonds2

About 1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea

1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea (PubChem CID 61023162) has the molecular formula C6H13N3O2S and a molecular weight of 191.26 g/mol. Its IUPAC name is 1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea
PubChem CID61023162
Molecular FormulaC6H13N3O2S
Molecular Weight191.26 g/mol
Exact Mass191.07
IUPAC Name1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea
SMILESNNC(=S)NCC1COCCO1
InChIInChI=1S/C6H13N3O2S/c7-9-6(12)8-3-5-4-10-1-2-11-5/h5H,1-4,7H2,(H2,8,9,12)
InChIKeyQJPTZTHSIJNGNT-UHFFFAOYSA-N
XLogP-1.26
TPSA68.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate
CID 58922130
N-(1,4-dioxan-2-ylmethyl)-2-hydrazinyl-2-oxoacetamide
CID 61023976
1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid
CID 58922113
N'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide
CID 54908307
N-(1,4-dioxan-2-ylmethyl)hydroxylamine
CID 88551230
1-amino-3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)guanidine
CID 104884344
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262
2-amino-N-(1,4-dioxan-2-ylmethyl)-2-methylpropanamide
CID 61266429
3-amino-N-(1,4-dioxan-2-ylmethyl)-3-methylbutanamide
CID 64676747
3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide
CID 130658361
N-(1,4-dioxan-2-ylmethyl)-2-methyl-2-(methylamino)propanamide
CID 62847455
5-(1,4-dioxan-2-ylmethylamino)-5-oxopentanoic acid
CID 61023561

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea?
The IUPAC name of 1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea (CID 61023162) is 1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea?
The canonical SMILES for 1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea is NNC(=S)NCC1COCCO1.
What is the InChIKey of 1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea?
The InChIKey is QJPTZTHSIJNGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2S/c7-9-6(12)8-3-5-4-10-1-2-11-5/h5H,1-4,7H2,(H2,8,9,12).
What are the key properties of 1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea?
1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea has a molecular weight of 191.26 g/mol, XLogP of -1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea is sourced from PubChem (CID 61023162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).