N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide

C15H22N2O3S — CID 17162169

IUPACN-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide
SMILESCCC(CO)NC(=S)NC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C15H22N2O3S/c1-4-12(9-18)16-15(21)17-14(19)11-5-7-13(8-6-11)20-10(2)3/h5-8,10,12,18H,4,9H2,1-3H3,(H2,16,17,19,21)
InChIKeyALCCUEMCAPKKFI-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.85
Rot. Bonds6

About N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide

N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide (PubChem CID 17162169) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide
PubChem CID17162169
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide
SMILESCCC(CO)NC(=S)NC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C15H22N2O3S/c1-4-12(9-18)16-15(21)17-14(19)11-5-7-13(8-6-11)20-10(2)3/h5-8,10,12,18H,4,9H2,1-3H3,(H2,16,17,19,21)
InChIKeyALCCUEMCAPKKFI-UHFFFAOYSA-N
XLogP1.85
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17162162
4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
CID 17162132
4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
CID 17162168
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17340176
N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 1048185
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide
CID 17162139
N-[(2S)-butan-2-yl]-4-propan-2-yloxybenzamide
CID 40772005
3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
CID 17162199
N-(diethylcarbamothioyl)-4-propan-2-yloxybenzamide
CID 4952195
4-propan-2-yloxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 4952255

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide?
The IUPAC name of N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide (CID 17162169) is N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide?
The canonical SMILES for N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide is CCC(CO)NC(=S)NC(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide?
The InChIKey is ALCCUEMCAPKKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-4-12(9-18)16-15(21)17-14(19)11-5-7-13(8-6-11)20-10(2)3/h5-8,10,12,18H,4,9H2,1-3H3,(H2,16,17,19,21).
What are the key properties of N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide?
N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide has a molecular weight of 310.42 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17162169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).