1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea

C24H30N2O2S — CID 100720242

IUPAC1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C24H30N2O2S/c1-16-8-13-20-21(15-24(2,3)28-22(20)14-16)26-23(29)25-17-9-11-19(12-10-17)27-18-6-4-5-7-18/h8-14,18,21H,4-7,15H2,1-3H3,(H2,25,26,29)/t21-/m0/s1
InChIKeyYOECUKURSNLLKJ-NRFANRHFSA-N
MW410.58 g/mol
LogP5.91
Rot. Bonds4

About 1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea

1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea (PubChem CID 100720242) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea.

Molecular Properties

Compound Name1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
PubChem CID100720242
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C24H30N2O2S/c1-16-8-13-20-21(15-24(2,3)28-22(20)14-16)26-23(29)25-17-9-11-19(12-10-17)27-18-6-4-5-7-18/h8-14,18,21H,4-7,15H2,1-3H3,(H2,25,26,29)/t21-/m0/s1
InChIKeyYOECUKURSNLLKJ-NRFANRHFSA-N
XLogP5.91
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea with MolForge

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Related Compounds

1-(4-chlorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719343
1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215919
1-(3-methylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719206
1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719492
1-(3-propan-2-yloxyphenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215952
1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719879
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216045
methyl 2-methyl-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133215933
methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100719812
1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719503
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 100683778

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
The IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea (CID 100720242) is 1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea.
What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea is Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccc(OC2CCCC2)cc1.
What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
The InChIKey is YOECUKURSNLLKJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-16-8-13-20-21(15-24(2,3)28-22(20)14-16)26-23(29)25-17-9-11-19(12-10-17)27-18-6-4-5-7-18/h8-14,18,21H,4-7,15H2,1-3H3,(H2,25,26,29)/t21-/m0/s1.
What are the key properties of 1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea has a molecular weight of 410.58 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea is sourced from PubChem (CID 100720242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).