4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide

C19H30N2O3S — CID 17162168

IUPAC4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NC(CC)CO)cc1
InChIInChI=1S/C19H30N2O3S/c1-3-5-6-7-8-13-24-17-11-9-15(10-12-17)18(23)21-19(25)20-16(4-2)14-22/h9-12,16,22H,3-8,13-14H2,1-2H3,(H2,20,21,23,25)
InChIKeyVKSNOQKOIOSNGX-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.41
Rot. Bonds11

About 4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide

4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide (PubChem CID 17162168) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
PubChem CID17162168
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NC(CC)CO)cc1
InChIInChI=1S/C19H30N2O3S/c1-3-5-6-7-8-13-24-17-11-9-15(10-12-17)18(23)21-19(25)20-16(4-2)14-22/h9-12,16,22H,3-8,13-14H2,1-2H3,(H2,20,21,23,25)
InChIKeyVKSNOQKOIOSNGX-UHFFFAOYSA-N
XLogP3.41
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17162162
N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide
CID 17162169
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-(ethylcarbamothioyl)-4-hexoxybenzamide
CID 4934176
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide
CID 17162178
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide
CID 17218552
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
4-heptoxy-N-methylbenzamide
CID 3291691
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide?
The IUPAC name of 4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide (CID 17162168) is 4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide is CCCCCCCOc1ccc(C(=O)NC(=S)NC(CC)CO)cc1.
What is the InChIKey of 4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide?
The InChIKey is VKSNOQKOIOSNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-3-5-6-7-8-13-24-17-11-9-15(10-12-17)18(23)21-19(25)20-16(4-2)14-22/h9-12,16,22H,3-8,13-14H2,1-2H3,(H2,20,21,23,25).
What are the key properties of 4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide?
4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide has a molecular weight of 366.53 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 17162168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).