1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea

C16H31N3O2S — CID 17373451

IUPAC1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea
SMILESCCCCCCCCCC(=O)NNC(=S)NCC1CCCO1
InChIInChI=1S/C16H31N3O2S/c1-2-3-4-5-6-7-8-11-15(20)18-19-16(22)17-13-14-10-9-12-21-14/h14H,2-13H2,1H3,(H,18,20)(H2,17,19,22)
InChIKeyBARMOOVETWBQRQ-UHFFFAOYSA-N
MW329.51 g/mol
LogP2.80
Rot. Bonds10

About 1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea

1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 17373451) has the molecular formula C16H31N3O2S and a molecular weight of 329.51 g/mol. Its IUPAC name is 1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID17373451
Molecular FormulaC16H31N3O2S
Molecular Weight329.51 g/mol
Exact Mass329.21
IUPAC Name1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea
SMILESCCCCCCCCCC(=O)NNC(=S)NCC1CCCO1
InChIInChI=1S/C16H31N3O2S/c1-2-3-4-5-6-7-8-11-15(20)18-19-16(22)17-13-14-10-9-12-21-14/h14H,2-13H2,1H3,(H,18,20)(H2,17,19,22)
InChIKeyBARMOOVETWBQRQ-UHFFFAOYSA-N
XLogP2.80
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dodecyl-3-(oxolan-2-ylmethyl)thiourea
CID 19651400
1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40632908
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
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236
1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40645880
2-(hexadecylamino)-N-(oxolan-2-ylmethyl)acetamide
CID 54808872
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
(5Z,8Z,11Z,14Z)-N-[[(2R)-oxolan-2-yl]methyl]icosa-5,8,11,14-tetraenamide
CID 23625079
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
1-butyl-3-(oxan-2-ylmethyl)thiourea
CID 115593173
1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7470120

Frequently Asked Questions

What is the IUPAC name of 1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea (CID 17373451) is 1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea is CCCCCCCCCC(=O)NNC(=S)NCC1CCCO1.
What is the InChIKey of 1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is BARMOOVETWBQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2S/c1-2-3-4-5-6-7-8-11-15(20)18-19-16(22)17-13-14-10-9-12-21-14/h14H,2-13H2,1H3,(H,18,20)(H2,17,19,22).
What are the key properties of 1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea?
1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 329.51 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 17373451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).