1-amino-3-(2,2-dimethyloxan-4-yl)thiourea

C8H17N3OS — CID 83029394

IUPAC1-amino-3-(2,2-dimethyloxan-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)NN)CCO1
InChIInChI=1S/C8H17N3OS/c1-8(2)5-6(3-4-12-8)10-7(13)11-9/h6H,3-5,9H2,1-2H3,(H2,10,11,13)
InChIKeyDUKXDZMBQYXXHU-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.28
Rot. Bonds1

About 1-amino-3-(2,2-dimethyloxan-4-yl)thiourea

1-amino-3-(2,2-dimethyloxan-4-yl)thiourea (PubChem CID 83029394) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-amino-3-(2,2-dimethyloxan-4-yl)thiourea.

Molecular Properties

Compound Name1-amino-3-(2,2-dimethyloxan-4-yl)thiourea
PubChem CID83029394
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name1-amino-3-(2,2-dimethyloxan-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)NN)CCO1
InChIInChI=1S/C8H17N3OS/c1-8(2)5-6(3-4-12-8)10-7(13)11-9/h6H,3-5,9H2,1-2H3,(H2,10,11,13)
InChIKeyDUKXDZMBQYXXHU-UHFFFAOYSA-N
XLogP0.28
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide
CID 83036674
(2S)-2-amino-N-(2,2-dimethyloxan-4-yl)-3,3-dimethylbutanamide
CID 83033449
N-(2,2-dimethyloxan-4-yl)-2-(methylamino)propanamide
CID 83033010
4-amino-5-[(2,2-dimethyloxan-4-yl)amino]-5-oxopentanoic acid
CID 83032758
2-(aminomethyl)-N-(2,2-dimethyloxan-4-yl)-3-methylbutanamide
CID 83033230
3-N-(2,2-dimethyloxan-4-yl)butane-2,3-diamine
CID 130574119
N-(2,2-dimethyloxan-4-yl)butanamide
CID 115563895
2-amino-N-(2,2-dimethyloxan-4-yl)butanediamide
CID 83033094
3-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 83028917
2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide
CID 83028392
4-amino-N-(2,2-dimethyloxan-4-yl)-2-methylcyclohexane-1-carboxamide
CID 83039312
2-(aminomethyl)-N-(2,2-dimethyloxan-4-yl)-4,4-dimethylpentanamide
CID 107472621

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2,2-dimethyloxan-4-yl)thiourea?
The IUPAC name of 1-amino-3-(2,2-dimethyloxan-4-yl)thiourea (CID 83029394) is 1-amino-3-(2,2-dimethyloxan-4-yl)thiourea.
What is the SMILES notation for 1-amino-3-(2,2-dimethyloxan-4-yl)thiourea?
The canonical SMILES for 1-amino-3-(2,2-dimethyloxan-4-yl)thiourea is CC1(C)CC(NC(=S)NN)CCO1.
What is the InChIKey of 1-amino-3-(2,2-dimethyloxan-4-yl)thiourea?
The InChIKey is DUKXDZMBQYXXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-8(2)5-6(3-4-12-8)10-7(13)11-9/h6H,3-5,9H2,1-2H3,(H2,10,11,13).
What are the key properties of 1-amino-3-(2,2-dimethyloxan-4-yl)thiourea?
1-amino-3-(2,2-dimethyloxan-4-yl)thiourea has a molecular weight of 203.31 g/mol, XLogP of 0.28, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,2-dimethyloxan-4-yl)thiourea is sourced from PubChem (CID 83029394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).