N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide

C21H25ClN2O3S — CID 23741480

IUPACN-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)cc(Cl)c2O)cc1
InChIInChI=1S/C21H25ClN2O3S/c1-12(2)27-15-8-6-13(7-9-15)19(26)24-20(28)23-17-11-14(21(3,4)5)10-16(22)18(17)25/h6-12,25H,1-5H3,(H2,23,24,26,28)
InChIKeyMKMCQUMJOYEVOI-UHFFFAOYSA-N
MW420.96 g/mol
LogP5.26
Rot. Bonds4

About N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide

N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 23741480) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID23741480
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC NameN-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)cc(Cl)c2O)cc1
InChIInChI=1S/C21H25ClN2O3S/c1-12(2)27-15-8-6-13(7-9-15)19(26)24-20(28)23-17-11-14(21(3,4)5)10-16(22)18(17)25/h6-12,25H,1-5H3,(H2,23,24,26,28)
InChIKeyMKMCQUMJOYEVOI-UHFFFAOYSA-N
XLogP5.26
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.96
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1346146
N-[(2,4-dichlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 1339065
3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 50849870
N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 17099775
N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 22776079
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 7325857
N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17103893
N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 2905077
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 1327370
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 3525131
4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide
CID 21231494
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide (CID 23741480) is N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)cc(Cl)c2O)cc1.
What is the InChIKey of N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is MKMCQUMJOYEVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-12(2)27-15-8-6-13(7-9-15)19(26)24-20(28)23-17-11-14(21(3,4)5)10-16(22)18(17)25/h6-12,25H,1-5H3,(H2,23,24,26,28).
What are the key properties of N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 420.96 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 23741480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).