1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea

C14H17N5O2S — CID 17266654

IUPAC1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(N2CCOCC2)c2nonc12
InChIInChI=1S/C14H17N5O2S/c1-2-5-15-14(22)16-10-3-4-11(13-12(10)17-21-18-13)19-6-8-20-9-7-19/h2-4H,1,5-9H2,(H2,15,16,22)
InChIKeyBVYPWYXRPVPOCN-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.53
Rot. Bonds4

About 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea

1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea (PubChem CID 17266654) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea
PubChem CID17266654
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(N2CCOCC2)c2nonc12
InChIInChI=1S/C14H17N5O2S/c1-2-5-15-14(22)16-10-3-4-11(13-12(10)17-21-18-13)19-6-8-20-9-7-19/h2-4H,1,5-9H2,(H2,15,16,22)
InChIKeyBVYPWYXRPVPOCN-UHFFFAOYSA-N
XLogP1.53
TPSA75.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea 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-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea
CID 17380861
1-(2,4-dimorpholin-4-ylphenyl)-3-prop-2-enylthiourea
CID 8654277
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)pentanamide
CID 4088765
1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea
CID 17378320
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)cyclopentanecarboxamide
CID 752810
1-(4-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea
CID 2954287
2-methyl-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)benzamide
CID 17173694
1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol
CID 168638208
(2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide
CID 27519968
4-methoxy-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)benzamide
CID 17174256
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)pyridine-3-carboxamide
CID 17173598
(1R,2S,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124722411

Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea (CID 17266654) is 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(N2CCOCC2)c2nonc12.
What is the InChIKey of 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea?
The InChIKey is BVYPWYXRPVPOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-2-5-15-14(22)16-10-3-4-11(13-12(10)17-21-18-13)19-6-8-20-9-7-19/h2-4H,1,5-9H2,(H2,15,16,22).
What are the key properties of 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea?
1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea has a molecular weight of 319.39 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 17266654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).