4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide

C20H20ClN3O2S — CID 7325850

IUPAC4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide
SMILESCc1cc2nc(-c3ccc(NC(=S)NC(=O)CCCCl)cc3)oc2cc1C
InChIInChI=1S/C20H20ClN3O2S/c1-12-10-16-17(11-13(12)2)26-19(23-16)14-5-7-15(8-6-14)22-20(27)24-18(25)4-3-9-21/h5-8,10-11H,3-4,9H2,1-2H3,(H2,22,24,25,27)
InChIKeyPBTRECRBBPAGOU-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.94
Rot. Bonds5

About 4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide

4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide (PubChem CID 7325850) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide
PubChem CID7325850
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide
SMILESCc1cc2nc(-c3ccc(NC(=S)NC(=O)CCCCl)cc3)oc2cc1C
InChIInChI=1S/C20H20ClN3O2S/c1-12-10-16-17(11-13(12)2)26-19(23-16)14-5-7-15(8-6-14)22-20(27)24-18(25)4-3-9-21/h5-8,10-11H,3-4,9H2,1-2H3,(H2,22,24,25,27)
InChIKeyPBTRECRBBPAGOU-UHFFFAOYSA-N
XLogP4.94
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779097
2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279735
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 2284222
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 4631032
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide
CID 954530
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide
CID 22775669
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide
CID 4659446
2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 17099656
2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
CID 91683703
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 3393386
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 5259184
5-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 1367150

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide?
The IUPAC name of 4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide (CID 7325850) is 4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide.
What is the SMILES notation for 4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide?
The canonical SMILES for 4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide is Cc1cc2nc(-c3ccc(NC(=S)NC(=O)CCCCl)cc3)oc2cc1C.
What is the InChIKey of 4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide?
The InChIKey is PBTRECRBBPAGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-12-10-16-17(11-13(12)2)26-19(23-16)14-5-7-15(8-6-14)22-20(27)24-18(25)4-3-9-21/h5-8,10-11H,3-4,9H2,1-2H3,(H2,22,24,25,27).
What are the key properties of 4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide?
4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide has a molecular weight of 401.92 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 7325850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).