1-[(4-tert-butylbenzoyl)amino]-3-(3-methoxypropyl)thiourea

C16H25N3O2S — CID 2743176

IUPAC1-[(4-tert-butylbenzoyl)amino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25N3O2S/c1-16(2,3)13-8-6-12(7-9-13)14(20)18-19-15(22)17-10-5-11-21-4/h6-9H,5,10-11H2,1-4H3,(H,18,20)(H2,17,19,22)
InChIKeyXMVYGPQVCUNLLN-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.13
Rot. Bonds5

About 1-[(4-tert-butylbenzoyl)amino]-3-(3-methoxypropyl)thiourea

1-[(4-tert-butylbenzoyl)amino]-3-(3-methoxypropyl)thiourea (PubChem CID 2743176) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-[(4-tert-butylbenzoyl)amino]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylbenzoyl)amino]-3-(3-methoxypropyl)thiourea
PubChem CID2743176
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name1-[(4-tert-butylbenzoyl)amino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25N3O2S/c1-16(2,3)13-8-6-12(7-9-13)14(20)18-19-15(22)17-10-5-11-21-4/h6-9H,5,10-11H2,1-4H3,(H,18,20)(H2,17,19,22)
InChIKeyXMVYGPQVCUNLLN-UHFFFAOYSA-N
XLogP2.13
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylbenzoyl)amino]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(4-tert-butylbenzoyl)amino]-3-(3-methoxypropyl)thiourea (CID 2743176) is 1-[(4-tert-butylbenzoyl)amino]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(4-tert-butylbenzoyl)amino]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(4-tert-butylbenzoyl)amino]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(4-tert-butylbenzoyl)amino]-3-(3-methoxypropyl)thiourea?
The InChIKey is XMVYGPQVCUNLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-16(2,3)13-8-6-12(7-9-13)14(20)18-19-15(22)17-10-5-11-21-4/h6-9H,5,10-11H2,1-4H3,(H,18,20)(H2,17,19,22).
What are the key properties of 1-[(4-tert-butylbenzoyl)amino]-3-(3-methoxypropyl)thiourea?
1-[(4-tert-butylbenzoyl)amino]-3-(3-methoxypropyl)thiourea has a molecular weight of 323.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylbenzoyl)amino]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 2743176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).