3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea

C15H19N4O3S+ — CID 53277576

IUPAC3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2CN(C)C(=S)NC2CC2)cc1
InChIInChI=1S/C15H18N4O3S/c1-18(15(23)16-10-3-4-10)9-13-14(20)22-17-19(13)11-5-7-12(21-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H-,16,17,20,23)/p+1
InChIKeyBHWQXGQBTZYIDN-UHFFFAOYSA-O
MW335.41 g/mol
LogP0.72
Rot. Bonds5

About 3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea

3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea (PubChem CID 53277576) has the molecular formula C15H19N4O3S+ and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea
PubChem CID53277576
Molecular FormulaC15H19N4O3S+
Molecular Weight335.41 g/mol
Exact Mass335.12
IUPAC Name3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2CN(C)C(=S)NC2CC2)cc1
InChIInChI=1S/C15H18N4O3S/c1-18(15(23)16-10-3-4-10)9-13-14(20)22-17-19(13)11-5-7-12(21-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H-,16,17,20,23)/p+1
InChIKeyBHWQXGQBTZYIDN-UHFFFAOYSA-O
XLogP0.72
TPSA74.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-methylthiourea
CID 53289507
1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea
CID 53289533
N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide
CID 53289962
1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea
CID 53277673
2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid
CID 53277596
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 53274432
3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 116507613
3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one
CID 53274419
3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea
CID 8770320
1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea
CID 53289531
3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 17065647
3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4085940

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea?
The IUPAC name of 3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea (CID 53277576) is 3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea.
What is the SMILES notation for 3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea?
The canonical SMILES for 3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea is COc1ccc(-[n+]2[nH]oc(=O)c2CN(C)C(=S)NC2CC2)cc1.
What is the InChIKey of 3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea?
The InChIKey is BHWQXGQBTZYIDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N4O3S/c1-18(15(23)16-10-3-4-10)9-13-14(20)22-17-19(13)11-5-7-12(21-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H-,16,17,20,23)/p+1.
What are the key properties of 3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea?
3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea has a molecular weight of 335.41 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea is sourced from PubChem (CID 53277576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).