1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea

C14H21N3O2S — CID 7977503

IUPAC1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea
SMILESCCNC(=S)NNC(=O)CCCOc1cccc(C)c1
InChIInChI=1S/C14H21N3O2S/c1-3-15-14(20)17-16-13(18)8-5-9-19-12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,16,18)(H2,15,17,20)
InChIKeyBEQMRRMGRQOIRL-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.67
Rot. Bonds6

About 1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea

1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea (PubChem CID 7977503) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea
PubChem CID7977503
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea
SMILESCCNC(=S)NNC(=O)CCCOc1cccc(C)c1
InChIInChI=1S/C14H21N3O2S/c1-3-15-14(20)17-16-13(18)8-5-9-19-12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,16,18)(H2,15,17,20)
InChIKeyBEQMRRMGRQOIRL-UHFFFAOYSA-N
XLogP1.67
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.67
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-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea?
The IUPAC name of 1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea (CID 7977503) is 1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea?
The canonical SMILES for 1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea is CCNC(=S)NNC(=O)CCCOc1cccc(C)c1.
What is the InChIKey of 1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea?
The InChIKey is BEQMRRMGRQOIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-15-14(20)17-16-13(18)8-5-9-19-12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea?
1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea has a molecular weight of 295.41 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea is sourced from PubChem (CID 7977503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).