1-[3-(diethylamino)propyl]-3-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]thiourea

C22H32N4O3S — CID 4865160

IUPAC1-[3-(diethylamino)propyl]-3-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]thiourea
SMILESCCN(CC)CCCNC(=S)NNC(=O)c1ccc(COc2ccc(C)cc2C)o1
InChIInChI=1S/C22H32N4O3S/c1-5-26(6-2)13-7-12-23-22(30)25-24-21(27)20-11-9-18(29-20)15-28-19-10-8-16(3)14-17(19)4/h8-11,14H,5-7,12-13,15H2,1-4H3,(H,24,27)(H2,23,25,30)
InChIKeyZUAIPCOHGYVWCQ-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.32
Rot. Bonds10

About 1-[3-(diethylamino)propyl]-3-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]thiourea

1-[3-(diethylamino)propyl]-3-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]thiourea (PubChem CID 4865160) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]thiourea
PubChem CID4865160
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name1-[3-(diethylamino)propyl]-3-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]thiourea
SMILESCCN(CC)CCCNC(=S)NNC(=O)c1ccc(COc2ccc(C)cc2C)o1
InChIInChI=1S/C22H32N4O3S/c1-5-26(6-2)13-7-12-23-22(30)25-24-21(27)20-11-9-18(29-20)15-28-19-10-8-16(3)14-17(19)4/h8-11,14H,5-7,12-13,15H2,1-4H3,(H,24,27)(H2,23,25,30)
InChIKeyZUAIPCOHGYVWCQ-UHFFFAOYSA-N
XLogP3.32
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.32
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

N-butyl-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19452808
5-[(2,4-dimethylphenoxy)methyl]-N-(2-hydroxypropyl)furan-2-carboxamide
CID 110902991
N-[3-(diethylamino)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19465978
5-[(2,4-dimethylphenoxy)methyl]-N-[[4-(methoxymethyl)phenyl]methyl]furan-2-carboxamide
CID 55996476
N-[3-(diethylamino)propyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide
CID 19446041
5-[(4-chlorophenoxy)methyl]-N-[3-(diethylamino)propyl]furan-2-carboxamide
CID 19415422
N-(1-amino-1-oxopropan-2-yl)-5-[(2,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 47069838
2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide
CID 56798552
(2R)-2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanoic acid
CID 119244528
5-[(2,5-dimethylphenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide
CID 19452718
4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119230206
5-[(2,4-dimethylphenoxy)methyl]-N-(2,5-dimethylpyrazol-3-yl)furan-2-carboxamide
CID 47070392

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]thiourea (CID 4865160) is 1-[3-(diethylamino)propyl]-3-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]thiourea is CCN(CC)CCCNC(=S)NNC(=O)c1ccc(COc2ccc(C)cc2C)o1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]thiourea?
The InChIKey is ZUAIPCOHGYVWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-5-26(6-2)13-7-12-23-22(30)25-24-21(27)20-11-9-18(29-20)15-28-19-10-8-16(3)14-17(19)4/h8-11,14H,5-7,12-13,15H2,1-4H3,(H,24,27)(H2,23,25,30).
What are the key properties of 1-[3-(diethylamino)propyl]-3-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]thiourea?
1-[3-(diethylamino)propyl]-3-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]thiourea has a molecular weight of 432.59 g/mol, XLogP of 3.32, 10 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-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]thiourea is sourced from PubChem (CID 4865160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).