N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide

C19H19N3O3S — CID 137156685

IUPACN-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(CC)ccc3o2)c1
InChIInChI=1S/C19H19N3O3S/c1-3-11-5-8-16-14(9-11)21-18(25-16)13-10-12(6-7-15(13)23)20-19(26)22-17(24)4-2/h5-10,23H,3-4H2,1-2H3,(H2,20,22,24,26)
InChIKeyPFMJOACFLZMLAG-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.99
Rot. Bonds4

About N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide

N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide (PubChem CID 137156685) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide
PubChem CID137156685
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC NameN-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(CC)ccc3o2)c1
InChIInChI=1S/C19H19N3O3S/c1-3-11-5-8-16-14(9-11)21-18(25-16)13-10-12(6-7-15(13)23)20-19(26)22-17(24)4-2/h5-10,23H,3-4H2,1-2H3,(H2,20,22,24,26)
InChIKeyPFMJOACFLZMLAG-UHFFFAOYSA-N
XLogP3.99
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide
CID 137066979
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide
CID 137156665
(E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 135718113
5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137066986
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide
CID 135838577
5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 135775887
3-ethoxy-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide
CID 135718104
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 137118515
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 135718019
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 135718017
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 135718020
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-3-carboxamide
CID 135700297

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide?
The IUPAC name of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide (CID 137156685) is N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide?
The canonical SMILES for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide is CCC(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(CC)ccc3o2)c1.
What is the InChIKey of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide?
The InChIKey is PFMJOACFLZMLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-3-11-5-8-16-14(9-11)21-18(25-16)13-10-12(6-7-15(13)23)20-19(26)22-17(24)4-2/h5-10,23H,3-4H2,1-2H3,(H2,20,22,24,26).
What are the key properties of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide?
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide has a molecular weight of 369.45 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide is sourced from PubChem (CID 137156685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).