1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea

C24H32N4O3S — CID 19581697

IUPAC1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1ccc(OCc2ccc(C(=O)NNC(=S)NCCCN3CCOCC3)cc2)cc1C
InChIInChI=1S/C24H32N4O3S/c1-18-4-9-22(16-19(18)2)31-17-20-5-7-21(8-6-20)23(29)26-27-24(32)25-10-3-11-28-12-14-30-15-13-28/h4-9,16H,3,10-15,17H2,1-2H3,(H,26,29)(H2,25,27,32)
InChIKeyFYIUIJPYYAKQRW-UHFFFAOYSA-N
MW456.61 g/mol
LogP2.71
Rot. Bonds8

About 1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea

1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 19581697) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID19581697
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1ccc(OCc2ccc(C(=O)NNC(=S)NCCCN3CCOCC3)cc2)cc1C
InChIInChI=1S/C24H32N4O3S/c1-18-4-9-22(16-19(18)2)31-17-20-5-7-21(8-6-20)23(29)26-27-24(32)25-10-3-11-28-12-14-30-15-13-28/h4-9,16H,3,10-15,17H2,1-2H3,(H,26,29)(H2,25,27,32)
InChIKeyFYIUIJPYYAKQRW-UHFFFAOYSA-N
XLogP2.71
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.71
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-[(4-fluorobenzoyl)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8657307
N-(3-morpholin-4-ylpropyl)-4-phenylmethoxybenzamide
CID 17459626
[4-[(3,4-dimethylphenoxy)methyl]phenyl]-morpholin-4-ylmethanone
CID 894880
1-[(3-hydroxybenzoyl)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8766893
N-[2-(3,4-dimethylphenoxy)ethyl]-4-(morpholin-4-ylmethyl)benzamide
CID 56921966
4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide
CID 102394555
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea
CID 8626240
2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 8781822
1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea
CID 8626364
2-(3,4-dimethylphenoxy)-N-(3-morpholin-4-ylpropyl)butanamide
CID 43916472
1-[(2-hydroxybenzoyl)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 2109385
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea (CID 19581697) is 1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea is Cc1ccc(OCc2ccc(C(=O)NNC(=S)NCCCN3CCOCC3)cc2)cc1C.
What is the InChIKey of 1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is FYIUIJPYYAKQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-18-4-9-22(16-19(18)2)31-17-20-5-7-21(8-6-20)23(29)26-27-24(32)25-10-3-11-28-12-14-30-15-13-28/h4-9,16H,3,10-15,17H2,1-2H3,(H,26,29)(H2,25,27,32).
What are the key properties of 1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea?
1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 456.61 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 19581697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).