1-[2-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,5-dichloro-4-pyridinyl)thiourea

C20H23Cl2N3O2S — CID 983123

IUPAC1-[2-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,5-dichloro-4-pyridinyl)thiourea
SMILESCOc1cc(CCNC(=S)Nc2c(Cl)cncc2Cl)ccc1OC1CCCC1
InChIInChI=1S/C20H23Cl2N3O2S/c1-26-18-10-13(6-7-17(18)27-14-4-2-3-5-14)8-9-24-20(28)25-19-15(21)11-23-12-16(19)22/h6-7,10-12,14H,2-5,8-9H2,1H3,(H2,23,24,25,28)
InChIKeyHQEOUNIFEXTGIL-UHFFFAOYSA-N
MW440.40 g/mol
LogP5.25
Rot. Bonds7

About 1-[2-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,5-dichloro-4-pyridinyl)thiourea

1-[2-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,5-dichloro-4-pyridinyl)thiourea (PubChem CID 983123) has the molecular formula C20H23Cl2N3O2S and a molecular weight of 440.40 g/mol. Its IUPAC name is 1-[2-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,5-dichloro-4-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,5-dichloro-4-pyridinyl)thiourea
PubChem CID983123
Molecular FormulaC20H23Cl2N3O2S
Molecular Weight440.40 g/mol
Exact Mass439.09
IUPAC Name1-[2-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,5-dichloro-4-pyridinyl)thiourea
SMILESCOc1cc(CCNC(=S)Nc2c(Cl)cncc2Cl)ccc1OC1CCCC1
InChIInChI=1S/C20H23Cl2N3O2S/c1-26-18-10-13(6-7-17(18)27-14-4-2-3-5-14)8-9-24-20(28)25-19-15(21)11-23-12-16(19)22/h6-7,10-12,14H,2-5,8-9H2,1H3,(H2,23,24,25,28)
InChIKeyHQEOUNIFEXTGIL-UHFFFAOYSA-N
XLogP5.25
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.40
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl N-[2-(4-cyclohexadecyloxy-3-methoxyphenyl)ethyl]carbamate
CID 130323714
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8618263
(3-cyclopentyloxy-4-methoxyphenyl)methyl-(3,5-dichloro-4-pyridinyl)azanium dichloride
CID 22123182
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]hydroxylamine
CID 115004271
N-[4-[2-(3-cyclopentyloxy-4-methoxyphenyl)ethylcarbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 142662106
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2207233
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8788628
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19679760
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111213717
2-(3-cyclobutyloxy-4-methoxyphenyl)ethanol
CID 117318425

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,5-dichloro-4-pyridinyl)thiourea?
The IUPAC name of 1-[2-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,5-dichloro-4-pyridinyl)thiourea (CID 983123) is 1-[2-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,5-dichloro-4-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,5-dichloro-4-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,5-dichloro-4-pyridinyl)thiourea is COc1cc(CCNC(=S)Nc2c(Cl)cncc2Cl)ccc1OC1CCCC1.
What is the InChIKey of 1-[2-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,5-dichloro-4-pyridinyl)thiourea?
The InChIKey is HQEOUNIFEXTGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2S/c1-26-18-10-13(6-7-17(18)27-14-4-2-3-5-14)8-9-24-20(28)25-19-15(21)11-23-12-16(19)22/h6-7,10-12,14H,2-5,8-9H2,1H3,(H2,23,24,25,28).
What are the key properties of 1-[2-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,5-dichloro-4-pyridinyl)thiourea?
1-[2-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,5-dichloro-4-pyridinyl)thiourea has a molecular weight of 440.40 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,5-dichloro-4-pyridinyl)thiourea is sourced from PubChem (CID 983123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).