1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea

C21H27N3O3S — CID 8626364

IUPAC1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1ccc(COc2ccc(OCC)cc2)cc1
InChIInChI=1S/C21H27N3O3S/c1-3-5-14-22-21(28)24-23-20(25)17-8-6-16(7-9-17)15-27-19-12-10-18(11-13-19)26-4-2/h6-13H,3-5,14-15H2,1-2H3,(H,23,25)(H2,22,24,28)
InChIKeyHNCWRAQBKFKKMT-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.57
Rot. Bonds9

About 1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea

1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea (PubChem CID 8626364) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea
PubChem CID8626364
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1ccc(COc2ccc(OCC)cc2)cc1
InChIInChI=1S/C21H27N3O3S/c1-3-5-14-22-21(28)24-23-20(25)17-8-6-16(7-9-17)15-27-19-12-10-18(11-13-19)26-4-2/h6-13H,3-5,14-15H2,1-2H3,(H,23,25)(H2,22,24,28)
InChIKeyHNCWRAQBKFKKMT-UHFFFAOYSA-N
XLogP3.57
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea
CID 40648111
4-ethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822939
N'-(4-butoxybenzoyl)-4-ethoxybenzohydrazide
CID 7979581
1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea
CID 4865284
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
N-decyl-4-ethoxybenzamide
CID 4123784
N-[2-(butylamino)-2-oxoethyl]-4-ethoxybenzamide
CID 34231237
1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 9478975
4-ethoxy-N-(2-methoxyethylcarbamothioyl)benzamide
CID 2218771
1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 146584158
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea
CID 8626240
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide
CID 4949262

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea?
The IUPAC name of 1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea (CID 8626364) is 1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea.
What is the SMILES notation for 1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea?
The canonical SMILES for 1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea is CCCCNC(=S)NNC(=O)c1ccc(COc2ccc(OCC)cc2)cc1.
What is the InChIKey of 1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea?
The InChIKey is HNCWRAQBKFKKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-3-5-14-22-21(28)24-23-20(25)17-8-6-16(7-9-17)15-27-19-12-10-18(11-13-19)26-4-2/h6-13H,3-5,14-15H2,1-2H3,(H,23,25)(H2,22,24,28).
What are the key properties of 1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea?
1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea has a molecular weight of 401.53 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea is sourced from PubChem (CID 8626364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).