1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea

C16H22N4O3S — CID 9187878

IUPAC1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)C[C@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C16H22N4O3S/c1-2-3-6-9-17-16(24)20-19-14(21)10-13-15(22)18-11-7-4-5-8-12(11)23-13/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,18,22)(H,19,21)(H2,17,20,24)/t13-/m1/s1
InChIKeySEYJIJIYGIZPLZ-CYBMUJFWSA-N
MW350.44 g/mol
LogP1.46
Rot. Bonds6

About 1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea

1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea (PubChem CID 9187878) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea
PubChem CID9187878
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)C[C@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C16H22N4O3S/c1-2-3-6-9-17-16(24)20-19-14(21)10-13-15(22)18-11-7-4-5-8-12(11)23-13/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,18,22)(H,19,21)(H2,17,20,24)/t13-/m1/s1
InChIKeySEYJIJIYGIZPLZ-CYBMUJFWSA-N
XLogP1.46
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]pentanamide
CID 110404623
1-(2-fluorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
CID 9278321
1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
CID 9317377
1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
CID 9278323
N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]cyclohexanecarbohydrazide
CID 9327309
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
CID 9374032
2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide
CID 9037782
diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium
CID 8948490
5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide
CID 9154710
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9032844
2-(3-oxo-4H-1,4-benzoxazin-2-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 17488895
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9482274

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea?
The IUPAC name of 1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea (CID 9187878) is 1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea.
What is the SMILES notation for 1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea?
The canonical SMILES for 1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea is CCCCCNC(=S)NNC(=O)C[C@H]1Oc2ccccc2NC1=O.
What is the InChIKey of 1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea?
The InChIKey is SEYJIJIYGIZPLZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-2-3-6-9-17-16(24)20-19-14(21)10-13-15(22)18-11-7-4-5-8-12(11)23-13/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,18,22)(H,19,21)(H2,17,20,24)/t13-/m1/s1.
What are the key properties of 1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea?
1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea has a molecular weight of 350.44 g/mol, XLogP of 1.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea is sourced from PubChem (CID 9187878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).