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

C21H26N2OS — CID 100719492

IUPAC1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCCc1ccc(NC(=S)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C21H26N2OS/c1-5-15-7-9-16(10-8-15)22-20(25)23-18-13-21(3,4)24-19-12-14(2)6-11-17(18)19/h6-12,18H,5,13H2,1-4H3,(H2,22,23,25)/t18-/m0/s1
InChIKeyQEFFLYYMQKNOCP-SFHVURJKSA-N
MW354.52 g/mol
LogP5.15
Rot. Bonds3

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

1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea (PubChem CID 100719492) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
PubChem CID100719492
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCCc1ccc(NC(=S)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C21H26N2OS/c1-5-15-7-9-16(10-8-15)22-20(25)23-18-13-21(3,4)24-19-12-14(2)6-11-17(18)19/h6-12,18H,5,13H2,1-4H3,(H2,22,23,25)/t18-/m0/s1
InChIKeyQEFFLYYMQKNOCP-SFHVURJKSA-N
XLogP5.15
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720242
1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719879
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
1-(3-propan-2-yloxyphenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215952
1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215895
1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155102

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea (CID 100719492) is 1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea is CCc1ccc(NC(=S)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
The InChIKey is QEFFLYYMQKNOCP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-5-15-7-9-16(10-8-15)22-20(25)23-18-13-21(3,4)24-19-12-14(2)6-11-17(18)19/h6-12,18H,5,13H2,1-4H3,(H2,22,23,25)/t18-/m0/s1.
What are the key properties of 1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea has a molecular weight of 354.52 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea is sourced from PubChem (CID 100719492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).