1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea

C15H20N4O3S — CID 9426017

IUPAC1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C15H20N4O3S/c1-15(2,3)16-13(23)18-17-12(20)8-9-19-10-6-4-5-7-11(10)22-14(19)21/h4-7H,8-9H2,1-3H3,(H,17,20)(H2,16,18,23)
InChIKeyHUNHEKYPAMVOPH-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.28
Rot. Bonds3

About 1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea

1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea (PubChem CID 9426017) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea
PubChem CID9426017
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C15H20N4O3S/c1-15(2,3)16-13(23)18-17-12(20)8-9-19-10-6-4-5-7-11(10)22-14(19)21/h4-7H,8-9H2,1-3H3,(H,17,20)(H2,16,18,23)
InChIKeyHUNHEKYPAMVOPH-UHFFFAOYSA-N
XLogP1.28
TPSA88.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-tert-butyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51197823
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 31551164
4-ethyl-N'-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]benzohydrazide
CID 134049177
1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea
CID 9468603
N'-[2-(3-methylphenoxy)acetyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanehydrazide
CID 27845184
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanehydrazide
CID 30707470
N-(2-aminoethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 82344583
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7105736
N-heptan-2-yl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51197900
N-(4-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42370403
N-[2-(methylamino)propyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 120828743
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide
CID 27990293

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea (CID 9426017) is 1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea is CC(C)(C)NC(=S)NNC(=O)CCn1c(=O)oc2ccccc21.
What is the InChIKey of 1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea?
The InChIKey is HUNHEKYPAMVOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-15(2,3)16-13(23)18-17-12(20)8-9-19-10-6-4-5-7-11(10)22-14(19)21/h4-7H,8-9H2,1-3H3,(H,17,20)(H2,16,18,23).
What are the key properties of 1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea?
1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea has a molecular weight of 336.42 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea is sourced from PubChem (CID 9426017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).