N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide

C18H18N2O4S — CID 2954096

IUPACN-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)c1ccc(O)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H18N2O4S/c1-10(2)11-3-5-14(21)13(7-11)19-18(25)20-17(22)12-4-6-15-16(8-12)24-9-23-15/h3-8,10,21H,9H2,1-2H3,(H2,19,20,22,25)
InChIKeyCZQVWFIRDZMZCS-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.37
Rot. Bonds3

About N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2954096) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID2954096
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC NameN-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)c1ccc(O)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H18N2O4S/c1-10(2)11-3-5-14(21)13(7-11)19-18(25)20-17(22)12-4-6-15-16(8-12)24-9-23-15/h3-8,10,21H,9H2,1-2H3,(H2,19,20,22,25)
InChIKeyCZQVWFIRDZMZCS-UHFFFAOYSA-N
XLogP3.37
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-2-methylpropanamide
CID 17099665
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3988371
N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3912695
N-(2-propan-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 669575
N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 41330051
N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4273653
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793620
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
CID 3616395
N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17099450
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 135950429
4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid
CID 28687679
N-[1-(1-adamantyl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 5129251

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 2954096) is N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide is CC(C)c1ccc(O)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CZQVWFIRDZMZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-10(2)11-3-5-14(21)13(7-11)19-18(25)20-17(22)12-4-6-15-16(8-12)24-9-23-15/h3-8,10,21H,9H2,1-2H3,(H2,19,20,22,25).
What are the key properties of N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2954096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).