1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea

C15H18ClN5O2S — CID 73351094

IUPAC1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESO=C(COc1ccc(Cl)cc1)NNC(=S)NCCCn1ccnc1
InChIInChI=1S/C15H18ClN5O2S/c16-12-2-4-13(5-3-12)23-10-14(22)19-20-15(24)18-6-1-8-21-9-7-17-11-21/h2-5,7,9,11H,1,6,8,10H2,(H,19,22)(H2,18,20,24)
InChIKeySPWZQKFUKSMSJC-UHFFFAOYSA-N
MW367.86 g/mol
LogP1.50
Rot. Bonds7

About 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea

1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 73351094) has the molecular formula C15H18ClN5O2S and a molecular weight of 367.86 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID73351094
Molecular FormulaC15H18ClN5O2S
Molecular Weight367.86 g/mol
Exact Mass367.09
IUPAC Name1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESO=C(COc1ccc(Cl)cc1)NNC(=S)NCCCn1ccnc1
InChIInChI=1S/C15H18ClN5O2S/c16-12-2-4-13(5-3-12)23-10-14(22)19-20-15(24)18-6-1-8-21-9-7-17-11-21/h2-5,7,9,11H,1,6,8,10H2,(H,19,22)(H2,18,20,24)
InChIKeySPWZQKFUKSMSJC-UHFFFAOYSA-N
XLogP1.50
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 51.50
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-(4-chlorophenoxy)butyl]imidazole
CID 2843495
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155316
1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 27036527
2-(3-fluorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide
CID 47101279
2-[(4-chlorophenyl)methylsulfonyl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 17225113
N-(3-imidazol-1-ylpropyl)-4-(4-methylphenoxy)butanamide
CID 21367237
4-(2,4-dichlorophenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
CID 2842888
bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride
CID 173280314
1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride
CID 70213779
2-(2-aminophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide
CID 28993548
3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-pyrrol-1-ylpropanamide
CID 110204989
1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664909

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea (CID 73351094) is 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea is O=C(COc1ccc(Cl)cc1)NNC(=S)NCCCn1ccnc1.
What is the InChIKey of 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is SPWZQKFUKSMSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O2S/c16-12-2-4-13(5-3-12)23-10-14(22)19-20-15(24)18-6-1-8-21-9-7-17-11-21/h2-5,7,9,11H,1,6,8,10H2,(H,19,22)(H2,18,20,24).
What are the key properties of 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea?
1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 367.86 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 73351094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).