1-[4-(diethylamino)phenyl]-3-(oxolan-2-ylmethyl)thiourea

C16H25N3OS — CID 2956975

IUPAC1-[4-(diethylamino)phenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCCN(CC)c1ccc(NC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C16H25N3OS/c1-3-19(4-2)14-9-7-13(8-10-14)18-16(21)17-12-15-6-5-11-20-15/h7-10,15H,3-6,11-12H2,1-2H3,(H2,17,18,21)
InChIKeyNQYCNODLQMFZKJ-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.00
Rot. Bonds6

About 1-[4-(diethylamino)phenyl]-3-(oxolan-2-ylmethyl)thiourea

1-[4-(diethylamino)phenyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2956975) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2956975
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-[4-(diethylamino)phenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCCN(CC)c1ccc(NC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C16H25N3OS/c1-3-19(4-2)14-9-7-13(8-10-14)18-16(21)17-12-15-6-5-11-20-15/h7-10,15H,3-6,11-12H2,1-2H3,(H2,17,18,21)
InChIKeyNQYCNODLQMFZKJ-UHFFFAOYSA-N
XLogP3.00
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(diethylamino)phenyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-(diethylamino)phenyl]-3-(oxolan-2-ylmethyl)thiourea (CID 2956975) is 1-[4-(diethylamino)phenyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-(oxolan-2-ylmethyl)thiourea is CCN(CC)c1ccc(NC(=S)NCC2CCCO2)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is NQYCNODLQMFZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-3-19(4-2)14-9-7-13(8-10-14)18-16(21)17-12-15-6-5-11-20-15/h7-10,15H,3-6,11-12H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[4-(diethylamino)phenyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[4-(diethylamino)phenyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 307.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2956975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).