1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea

C18H29N3O2S — CID 9425629

IUPAC1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea
SMILESCCCCCCOc1ccc(C(=O)NNC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C18H29N3O2S/c1-5-6-7-8-13-23-15-11-9-14(10-12-15)16(22)20-21-17(24)19-18(2,3)4/h9-12H,5-8,13H2,1-4H3,(H,20,22)(H2,19,21,24)
InChIKeyCFEKDYYVIPOZAZ-UHFFFAOYSA-N
MW351.52 g/mol
LogP3.55
Rot. Bonds7

About 1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea

1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea (PubChem CID 9425629) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea
PubChem CID9425629
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea
SMILESCCCCCCOc1ccc(C(=O)NNC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C18H29N3O2S/c1-5-6-7-8-13-23-15-11-9-14(10-12-15)16(22)20-21-17(24)19-18(2,3)4/h9-12H,5-8,13H2,1-4H3,(H,20,22)(H2,19,21,24)
InChIKeyCFEKDYYVIPOZAZ-UHFFFAOYSA-N
XLogP3.55
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
[(4-octoxybenzoyl)amino]thiourea
CID 86177664
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
4-butoxy-N-tert-butylbenzamide
CID 60643031
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea
CID 9425703
4-hexoxy-N'-[4-(2-phenoxyethoxy)benzoyl]benzohydrazide
CID 4952932
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
N'-heptanoyl-4-hexoxybenzohydrazide
CID 54789289
N'-[4-(2-ethoxyethoxy)benzoyl]-4-hexoxybenzohydrazide
CID 17112816

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea (CID 9425629) is 1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea is CCCCCCOc1ccc(C(=O)NNC(=S)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea?
The InChIKey is CFEKDYYVIPOZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-5-6-7-8-13-23-15-11-9-14(10-12-15)16(22)20-21-17(24)19-18(2,3)4/h9-12H,5-8,13H2,1-4H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea?
1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea has a molecular weight of 351.52 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea is sourced from PubChem (CID 9425629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).