1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea

C19H22N2O2S — CID 100684096

IUPAC1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N[C@@H]2CC(C)(C)Oc3ccccc32)c1
InChIInChI=1S/C19H22N2O2S/c1-19(2)12-16(15-9-4-5-10-17(15)23-19)21-18(24)20-13-7-6-8-14(11-13)22-3/h4-11,16H,12H2,1-3H3,(H2,20,21,24)/t16-/m1/s1
InChIKeyHSZMVYYITYWCLZ-MRXNPFEDSA-N
MW342.46 g/mol
LogP4.28
Rot. Bonds3

About 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea

1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea (PubChem CID 100684096) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea
PubChem CID100684096
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N[C@@H]2CC(C)(C)Oc3ccccc32)c1
InChIInChI=1S/C19H22N2O2S/c1-19(2)12-16(15-9-4-5-10-17(15)23-19)21-18(24)20-13-7-6-8-14(11-13)22-3/h4-11,16H,12H2,1-3H3,(H2,20,21,24)/t16-/m1/s1
InChIKeyHSZMVYYITYWCLZ-MRXNPFEDSA-N
XLogP4.28
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)urea
CID 133204294
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea
CID 133154497
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
CID 99997514
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 100683778
1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100723168
1-(3,4-difluorophenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722760
1-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)urea
CID 100746490
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)urea
CID 100746497
1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720623
1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100723441
1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722464

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea (CID 100684096) is 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N[C@@H]2CC(C)(C)Oc3ccccc32)c1.
What is the InChIKey of 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is HSZMVYYITYWCLZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-19(2)12-16(15-9-4-5-10-17(15)23-19)21-18(24)20-13-7-6-8-14(11-13)22-3/h4-11,16H,12H2,1-3H3,(H2,20,21,24)/t16-/m1/s1.
What are the key properties of 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea?
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 342.46 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 100684096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).