1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea

C14H17N5O2S — CID 17380861

IUPAC1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea
SMILESS=C(Nc1ccc(N2CCOCC2)c2nonc12)NC1CC1
InChIInChI=1S/C14H17N5O2S/c22-14(15-9-1-2-9)16-10-3-4-11(13-12(10)17-21-18-13)19-5-7-20-8-6-19/h3-4,9H,1-2,5-8H2,(H2,15,16,22)
InChIKeyOTDGAPNJVCRASN-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.51
Rot. Bonds3

About 1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea

1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea (PubChem CID 17380861) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea
PubChem CID17380861
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea
SMILESS=C(Nc1ccc(N2CCOCC2)c2nonc12)NC1CC1
InChIInChI=1S/C14H17N5O2S/c22-14(15-9-1-2-9)16-10-3-4-11(13-12(10)17-21-18-13)19-5-7-20-8-6-19/h3-4,9H,1-2,5-8H2,(H2,15,16,22)
InChIKeyOTDGAPNJVCRASN-UHFFFAOYSA-N
XLogP1.51
TPSA75.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea
CID 17266654
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)cyclopentanecarboxamide
CID 752810
1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea
CID 17378320
1-cyclohexyl-3-(2,4-dimorpholin-4-ylphenyl)thiourea
CID 8654290
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)pentanamide
CID 4088765
(1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706351
(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
1-(4-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea
CID 2954287
(1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706347
3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 17378972
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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea?
The IUPAC name of 1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea (CID 17380861) is 1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea.
What is the SMILES notation for 1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea?
The canonical SMILES for 1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea is S=C(Nc1ccc(N2CCOCC2)c2nonc12)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea?
The InChIKey is OTDGAPNJVCRASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c22-14(15-9-1-2-9)16-10-3-4-11(13-12(10)17-21-18-13)19-5-7-20-8-6-19/h3-4,9H,1-2,5-8H2,(H2,15,16,22).
What are the key properties of 1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea?
1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea has a molecular weight of 319.39 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea is sourced from PubChem (CID 17380861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).