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

C19H21ClN2O3S — CID 1346146

IUPACN-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)cc(Cl)c2O)cc1
InChIInChI=1S/C19H21ClN2O3S/c1-19(2,3)12-9-14(20)16(23)15(10-12)21-18(26)22-17(24)11-5-7-13(25-4)8-6-11/h5-10,23H,1-4H3,(H2,21,22,24,26)
InChIKeySHFRWNWFLBHBLO-UHFFFAOYSA-N
MW392.91 g/mol
LogP4.48
Rot. Bonds3

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

N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide (PubChem CID 1346146) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
PubChem CID1346146
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC NameN-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)cc(Cl)c2O)cc1
InChIInChI=1S/C19H21ClN2O3S/c1-19(2,3)12-9-14(20)16(23)15(10-12)21-18(26)22-17(24)11-5-7-13(25-4)8-6-11/h5-10,23H,1-4H3,(H2,21,22,24,26)
InChIKeySHFRWNWFLBHBLO-UHFFFAOYSA-N
XLogP4.48
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 54.48
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-propan-2-yloxybenzamide
CID 23741480
N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 2905077
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17103893
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-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 53371643
N-(tert-butylcarbamothioyl)-4-methoxybenzamide
CID 920636
N-(3,5-dichloro-4-hydroxyphenyl)-4-methoxybenzamide
CID 1254136
5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid
CID 28686974
4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 768730
4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3378124

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide (CID 1346146) is N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide is COc1ccc(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-methoxybenzamide?
The InChIKey is SHFRWNWFLBHBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-19(2,3)12-9-14(20)16(23)15(10-12)21-18(26)22-17(24)11-5-7-13(25-4)8-6-11/h5-10,23H,1-4H3,(H2,21,22,24,26).
What are the key properties of N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide?
N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide has a molecular weight of 392.91 g/mol, XLogP of 4.48, 3 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-methoxybenzamide is sourced from PubChem (CID 1346146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).