1,3-bis(2-methoxy-4-methylphenyl)thiourea

C17H20N2O2S — CID 17370539

IUPAC1,3-bis(2-methoxy-4-methylphenyl)thiourea
SMILESCOc1cc(C)ccc1NC(=S)Nc1ccc(C)cc1OC
InChIInChI=1S/C17H20N2O2S/c1-11-5-7-13(15(9-11)20-3)18-17(22)19-14-8-6-12(2)10-16(14)21-4/h5-10H,1-4H3,(H2,18,19,22)
InChIKeyNRVXQRYEHFHVOY-UHFFFAOYSA-N
MW316.43 g/mol
LogP4.13
Rot. Bonds4

About 1,3-bis(2-methoxy-4-methylphenyl)thiourea

1,3-bis(2-methoxy-4-methylphenyl)thiourea (PubChem CID 17370539) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1,3-bis(2-methoxy-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1,3-bis(2-methoxy-4-methylphenyl)thiourea
PubChem CID17370539
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1,3-bis(2-methoxy-4-methylphenyl)thiourea
SMILESCOc1cc(C)ccc1NC(=S)Nc1ccc(C)cc1OC
InChIInChI=1S/C17H20N2O2S/c1-11-5-7-13(15(9-11)20-3)18-17(22)19-14-8-6-12(2)10-16(14)21-4/h5-10H,1-4H3,(H2,18,19,22)
InChIKeyNRVXQRYEHFHVOY-UHFFFAOYSA-N
XLogP4.13
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.13
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-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
2,2,2-trichloro-N-(2-methoxy-4-methylphenyl)acetamide
CID 3499953
1-(2,4-dimethoxyphenyl)-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 2207743
N-[(2,4-dimethoxyphenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 961018
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea
CID 17284915
N-(2-methoxy-4-methylphenyl)-2-(methylamino)acetamide;hydrochloride
CID 119740565
2-chloro-N-(2-methoxy-4-methylphenyl)propanamide
CID 60934492
1-(5-chloro-2-methylphenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 17283684
(2-methoxy-4-methylphenyl)sulfamic acid
CID 57354125
(Z)-N-(2-methoxy-4-methylphenyl)-2,3-diphenylprop-2-enamide
CID 6140104
1-(2-methoxy-5-methylphenyl)-3-naphthalen-1-ylthiourea
CID 971903
1-(2,3-dichlorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 971408

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methoxy-4-methylphenyl)thiourea?
The IUPAC name of 1,3-bis(2-methoxy-4-methylphenyl)thiourea (CID 17370539) is 1,3-bis(2-methoxy-4-methylphenyl)thiourea.
What is the SMILES notation for 1,3-bis(2-methoxy-4-methylphenyl)thiourea?
The canonical SMILES for 1,3-bis(2-methoxy-4-methylphenyl)thiourea is COc1cc(C)ccc1NC(=S)Nc1ccc(C)cc1OC.
What is the InChIKey of 1,3-bis(2-methoxy-4-methylphenyl)thiourea?
The InChIKey is NRVXQRYEHFHVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-11-5-7-13(15(9-11)20-3)18-17(22)19-14-8-6-12(2)10-16(14)21-4/h5-10H,1-4H3,(H2,18,19,22).
What are the key properties of 1,3-bis(2-methoxy-4-methylphenyl)thiourea?
1,3-bis(2-methoxy-4-methylphenyl)thiourea has a molecular weight of 316.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methoxy-4-methylphenyl)thiourea is sourced from PubChem (CID 17370539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).