1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea

C14H18N4OS — CID 17275437

IUPAC1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea
SMILESCCCNC(=S)N(C)Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C14H18N4OS/c1-3-9-15-14(20)18(2)10-12-16-13(17-19-12)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,15,20)
InChIKeyDRWLTYFRTFFQDX-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.45
Rot. Bonds5

About 1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea

1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea (PubChem CID 17275437) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea.

Molecular Properties

Compound Name1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea
PubChem CID17275437
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea
SMILESCCCNC(=S)N(C)Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C14H18N4OS/c1-3-9-15-14(20)18(2)10-12-16-13(17-19-12)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,15,20)
InChIKeyDRWLTYFRTFFQDX-UHFFFAOYSA-N
XLogP2.45
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylurea
CID 17275261
1-methyl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea
CID 3164417
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-propylpropanamide
CID 3159509
N,3,4-trimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 6462643
4-methoxy-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 6461980
1-methyl-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea
CID 100749125
2-(methanesulfonamido)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 70716129
3-(4-fluorophenyl)-1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 6462162
N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-amine
CID 66188094
3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
CID 61010785
N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 110323289
3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 50875142

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea?
The IUPAC name of 1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea (CID 17275437) is 1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea.
What is the SMILES notation for 1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea?
The canonical SMILES for 1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea is CCCNC(=S)N(C)Cc1nc(-c2ccccc2)no1.
What is the InChIKey of 1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea?
The InChIKey is DRWLTYFRTFFQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-3-9-15-14(20)18(2)10-12-16-13(17-19-12)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,15,20).
What are the key properties of 1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea?
1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea has a molecular weight of 290.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea is sourced from PubChem (CID 17275437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).