1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea

C21H26N2O2S — CID 133216045

IUPAC1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCOc1ccc2c(c1)OC(C)(C)CC2NC(=S)Nc1cc(C)ccc1C
InChIInChI=1S/C21H26N2O2S/c1-13-6-7-14(2)17(10-13)22-20(26)23-18-12-21(3,4)25-19-11-15(24-5)8-9-16(18)19/h6-11,18H,12H2,1-5H3,(H2,22,23,26)
InChIKeyBHPKEOUVXFIOHH-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.90
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea

1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea (PubChem CID 133216045) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
PubChem CID133216045
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCOc1ccc2c(c1)OC(C)(C)CC2NC(=S)Nc1cc(C)ccc1C
InChIInChI=1S/C21H26N2O2S/c1-13-6-7-14(2)17(10-13)22-20(26)23-18-12-21(3,4)25-19-11-15(24-5)8-9-16(18)19/h6-11,18H,12H2,1-5H3,(H2,22,23,26)
InChIKeyBHPKEOUVXFIOHH-UHFFFAOYSA-N
XLogP4.90
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.90
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

methyl 4-methyl-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133215928
1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722464
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100723368
1-(3,4-difluorophenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722760
methyl 4-methyl-3-[[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100718321
1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719503
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
ethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate
CID 100721507
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea (CID 133216045) is 1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea is COc1ccc2c(c1)OC(C)(C)CC2NC(=S)Nc1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea?
The InChIKey is BHPKEOUVXFIOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-13-6-7-14(2)17(10-13)22-20(26)23-18-12-21(3,4)25-19-11-15(24-5)8-9-16(18)19/h6-11,18H,12H2,1-5H3,(H2,22,23,26).
What are the key properties of 1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea?
1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea has a molecular weight of 370.52 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea is sourced from PubChem (CID 133216045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).