1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea

C18H16N4O4S — CID 18282065

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea
SMILESO=C(Cc1noc2ccccc12)NNC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N4O4S/c23-17(8-13-12-3-1-2-4-14(12)26-22-13)20-21-18(27)19-9-11-5-6-15-16(7-11)25-10-24-15/h1-7H,8-10H2,(H,20,23)(H2,19,21,27)
InChIKeyISYJAZHQJWMIIP-UHFFFAOYSA-N
MW384.42 g/mol
LogP1.79
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea (PubChem CID 18282065) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea
PubChem CID18282065
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea
SMILESO=C(Cc1noc2ccccc12)NNC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N4O4S/c23-17(8-13-12-3-1-2-4-14(12)26-22-13)20-21-18(27)19-9-11-5-6-15-16(7-11)25-10-24-15/h1-7H,8-10H2,(H,20,23)(H2,19,21,27)
InChIKeyISYJAZHQJWMIIP-UHFFFAOYSA-N
XLogP1.79
TPSA97.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
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N'-[2-(1,2-benzoxazol-3-yl)acetyl]-4-ethylbenzohydrazide
CID 78816290
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110410345
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea
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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea (CID 18282065) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea is O=C(Cc1noc2ccccc12)NNC(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea?
The InChIKey is ISYJAZHQJWMIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c23-17(8-13-12-3-1-2-4-14(12)26-22-13)20-21-18(27)19-9-11-5-6-15-16(7-11)25-10-24-15/h1-7H,8-10H2,(H,20,23)(H2,19,21,27).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea has a molecular weight of 384.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea is sourced from PubChem (CID 18282065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).