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

C19H22N2OS — CID 100683778

IUPAC1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N[C@@H]2CC(C)(C)Oc3ccccc32)c1
InChIInChI=1S/C19H22N2OS/c1-13-7-6-8-14(11-13)20-18(23)21-16-12-19(2,3)22-17-10-5-4-9-15(16)17/h4-11,16H,12H2,1-3H3,(H2,20,21,23)/t16-/m1/s1
InChIKeyLMOVKWHCFGKPRD-MRXNPFEDSA-N
MW326.47 g/mol
LogP4.58
Rot. Bonds2

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

1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea (PubChem CID 100683778) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea
PubChem CID100683778
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N[C@@H]2CC(C)(C)Oc3ccccc32)c1
InChIInChI=1S/C19H22N2OS/c1-13-7-6-8-14(11-13)20-18(23)21-16-12-19(2,3)22-17-10-5-4-9-15(16)17/h4-11,16H,12H2,1-3H3,(H2,20,21,23)/t16-/m1/s1
InChIKeyLMOVKWHCFGKPRD-MRXNPFEDSA-N
XLogP4.58
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.58
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-(3-methylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719206
1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155107
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea
CID 100684096
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea
CID 133154497
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133154476
1-(4-chlorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719343
1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215895
1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215919
1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155102
1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155141
1-(3-propan-2-yloxyphenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215952

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea (CID 100683778) is 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea is Cc1cccc(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-methylphenyl)thiourea?
The InChIKey is LMOVKWHCFGKPRD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-13-7-6-8-14(11-13)20-18(23)21-16-12-19(2,3)22-17-10-5-4-9-15(16)17/h4-11,16H,12H2,1-3H3,(H2,20,21,23)/t16-/m1/s1.
What are the key properties of 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea?
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea has a molecular weight of 326.47 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 100683778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).