1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea

C12H18N2O3S2 — CID 116507292

IUPAC1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea
SMILESCOCC(C)NC(=S)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18N2O3S2/c1-9(8-17-2)13-12(18)14-10-4-6-11(7-5-10)19(3,15)16/h4-7,9H,8H2,1-3H3,(H2,13,14,18)
InChIKeyNSGLOCBREIQGPN-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.41
Rot. Bonds5

About 1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea

1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea (PubChem CID 116507292) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea
PubChem CID116507292
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea
SMILESCOCC(C)NC(=S)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18N2O3S2/c1-9(8-17-2)13-12(18)14-10-4-6-11(7-5-10)19(3,15)16/h4-7,9H,8H2,1-3H3,(H2,13,14,18)
InChIKeyNSGLOCBREIQGPN-UHFFFAOYSA-N
XLogP1.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-1-methoxypropan-2-yl]-3-(4-methylsulfonylphenyl)urea
CID 94820739
1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 115570489
1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea
CID 78690468
1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 8900458
1-(3,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115570487
1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
CID 19652353
1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 133216709
1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea
CID 115576135
N-[4-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]phenyl]acetamide
CID 670303
1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111235949
2-methoxy-N-(4-methylsulfonylphenyl)propanamide
CID 47300837
1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115609918

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea (CID 116507292) is 1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea is COCC(C)NC(=S)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea?
The InChIKey is NSGLOCBREIQGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-9(8-17-2)13-12(18)14-10-4-6-11(7-5-10)19(3,15)16/h4-7,9H,8H2,1-3H3,(H2,13,14,18).
What are the key properties of 1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea?
1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea has a molecular weight of 302.42 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea is sourced from PubChem (CID 116507292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).