1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea

C18H29N3O3S — CID 9425703

IUPAC1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea
SMILESCCCCOc1ccc(C(=O)NNC(=S)NC(C)(C)C)cc1OCC
InChIInChI=1S/C18H29N3O3S/c1-6-8-11-24-14-10-9-13(12-15(14)23-7-2)16(22)20-21-17(25)19-18(3,4)5/h9-10,12H,6-8,11H2,1-5H3,(H,20,22)(H2,19,21,25)
InChIKeyQJURADCMHCLFGD-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.17
Rot. Bonds7

About 1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea

1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea (PubChem CID 9425703) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea.

Molecular Properties

Compound Name1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea
PubChem CID9425703
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea
SMILESCCCCOc1ccc(C(=O)NNC(=S)NC(C)(C)C)cc1OCC
InChIInChI=1S/C18H29N3O3S/c1-6-8-11-24-14-10-9-13(12-15(14)23-7-2)16(22)20-21-17(25)19-18(3,4)5/h9-10,12H,6-8,11H2,1-5H3,(H,20,22)(H2,19,21,25)
InChIKeyQJURADCMHCLFGD-UHFFFAOYSA-N
XLogP3.17
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.17
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

N'-(4-butoxy-3-methoxybenzoyl)-3-ethoxy-4-methoxybenzohydrazide
CID 24553442
1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea
CID 9425629
N'-(4-butoxy-3-methoxybenzoyl)-3,4,5-triethoxybenzohydrazide
CID 25442347
1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea
CID 9480076
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
N'-[2-(2-ethoxyphenoxy)acetyl]-3,4-dipropoxybenzohydrazide
CID 55358632
1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea
CID 9425633
N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
4-butoxy-3-ethoxy-N-(4-methoxyphenyl)benzamide
CID 27228846
3-[(4-butoxy-3-ethoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753995
N'-benzoyl-3,4-dipropoxybenzohydrazide
CID 8574890
3-ethoxy-N'-(4-nitrobenzoyl)-4-propoxybenzohydrazide
CID 9314736

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea?
The IUPAC name of 1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea (CID 9425703) is 1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea.
What is the SMILES notation for 1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea?
The canonical SMILES for 1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea is CCCCOc1ccc(C(=O)NNC(=S)NC(C)(C)C)cc1OCC.
What is the InChIKey of 1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea?
The InChIKey is QJURADCMHCLFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-6-8-11-24-14-10-9-13(12-15(14)23-7-2)16(22)20-21-17(25)19-18(3,4)5/h9-10,12H,6-8,11H2,1-5H3,(H,20,22)(H2,19,21,25).
What are the key properties of 1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea?
1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea has a molecular weight of 367.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea is sourced from PubChem (CID 9425703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).