1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea

C24H34N4O3S — CID 4865284

IUPAC1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea
SMILESCCOc1ccc(OCc2cccc(C(=O)NNC(=S)NCCCN(CC)CC)c2)cc1
InChIInChI=1S/C24H34N4O3S/c1-4-28(5-2)16-8-15-25-24(32)27-26-23(29)20-10-7-9-19(17-20)18-31-22-13-11-21(12-14-22)30-6-3/h7,9-14,17H,4-6,8,15-16,18H2,1-3H3,(H,26,29)(H2,25,27,32)
InChIKeyULFYNADKHIUNSN-UHFFFAOYSA-N
MW458.63 g/mol
LogP3.51
Rot. Bonds12

About 1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea

1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea (PubChem CID 4865284) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea
PubChem CID4865284
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Name1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea
SMILESCCOc1ccc(OCc2cccc(C(=O)NNC(=S)NCCCN(CC)CC)c2)cc1
InChIInChI=1S/C24H34N4O3S/c1-4-28(5-2)16-8-15-25-24(32)27-26-23(29)20-10-7-9-19(17-20)18-31-22-13-11-21(12-14-22)30-6-3/h7,9-14,17H,4-6,8,15-16,18H2,1-3H3,(H,26,29)(H2,25,27,32)
InChIKeyULFYNADKHIUNSN-UHFFFAOYSA-N
XLogP3.51
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[[3-[(4-cyanophenoxy)methyl]benzoyl]amino]-3-(3-ethoxypropyl)thiourea
CID 19581728
1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea
CID 8626364
3-[(4-ethoxyphenoxy)methyl]benzohydrazide
CID 840785
3-[(4-tert-butylphenoxy)methyl]-N-[3-(dimethylamino)propyl]benzamide
CID 19578403
1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea
CID 4847637
1-[3-(diethylamino)propyl]-3-(4-ethoxyphenyl)urea
CID 3669043
3-(4-butoxyphenyl)-N-[3-(diethylamino)propyl]benzamide
CID 73295422
N-[3-(diethylamino)propyl]-N'-(4-ethoxyphenyl)oxamide
CID 108514450
1-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea
CID 19581760
N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-3-methoxybenzohydrazide
CID 7941736
3-[(4-ethoxyphenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]benzamide
CID 19331075
1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea
CID 40648111

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea (CID 4865284) is 1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea is CCOc1ccc(OCc2cccc(C(=O)NNC(=S)NCCCN(CC)CC)c2)cc1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea?
The InChIKey is ULFYNADKHIUNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-4-28(5-2)16-8-15-25-24(32)27-26-23(29)20-10-7-9-19(17-20)18-31-22-13-11-21(12-14-22)30-6-3/h7,9-14,17H,4-6,8,15-16,18H2,1-3H3,(H,26,29)(H2,25,27,32).
What are the key properties of 1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea?
1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea has a molecular weight of 458.63 g/mol, XLogP of 3.51, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea is sourced from PubChem (CID 4865284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).