N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide

C18H17N3O3S — CID 1344727

IUPACN-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc2oc(-c3cccc(OC)c3)nc2c1
InChIInChI=1S/C18H17N3O3S/c1-3-16(22)21-18(25)19-12-7-8-15-14(10-12)20-17(24-15)11-5-4-6-13(9-11)23-2/h4-10H,3H2,1-2H3,(H2,19,21,22,25)
InChIKeyIYUFOFYOGUPBGK-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.73
Rot. Bonds4

About N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide

N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide (PubChem CID 1344727) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide
PubChem CID1344727
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc2oc(-c3cccc(OC)c3)nc2c1
InChIInChI=1S/C18H17N3O3S/c1-3-16(22)21-18(25)19-12-7-8-15-14(10-12)20-17(24-15)11-5-4-6-13(9-11)23-2/h4-10H,3H2,1-2H3,(H2,19,21,22,25)
InChIKeyIYUFOFYOGUPBGK-UHFFFAOYSA-N
XLogP3.73
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide 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

N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 5173006
2-(4-methoxyphenoxy)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 17092669
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-phenoxyacetamide
CID 17092656
2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide
CID 23935376
2-(4-tert-butylphenoxy)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 17092662
N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide
CID 1339169
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-phenylfuran-2-carboxamide
CID 17092650
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 5259184
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
CID 17092611
4-butan-2-yloxy-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17092655
3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 4029230
2-(4-chlorophenyl)sulfanyl-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide
CID 23938457

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide?
The IUPAC name of N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide (CID 1344727) is N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide?
The canonical SMILES for N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide is CCC(=O)NC(=S)Nc1ccc2oc(-c3cccc(OC)c3)nc2c1.
What is the InChIKey of N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide?
The InChIKey is IYUFOFYOGUPBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-3-16(22)21-18(25)19-12-7-8-15-14(10-12)20-17(24-15)11-5-4-6-13(9-11)23-2/h4-10H,3H2,1-2H3,(H2,19,21,22,25).
What are the key properties of N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide?
N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide has a molecular weight of 355.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide is sourced from PubChem (CID 1344727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).