1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea

C17H21N3O3S2 — CID 133216727

IUPAC1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1ncccc1OC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H21N3O3S2/c1-4-14(12-7-9-13(10-8-12)25(3,21)22)19-17(24)20-16-15(23-2)6-5-11-18-16/h5-11,14H,4H2,1-3H3,(H2,18,19,20,24)
InChIKeySLBGKHGHIHBTPA-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.93
Rot. Bonds6

About 1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea

1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea (PubChem CID 133216727) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
PubChem CID133216727
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1ncccc1OC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H21N3O3S2/c1-4-14(12-7-9-13(10-8-12)25(3,21)22)19-17(24)20-16-15(23-2)6-5-11-18-16/h5-11,14H,4H2,1-3H3,(H2,18,19,20,24)
InChIKeySLBGKHGHIHBTPA-UHFFFAOYSA-N
XLogP2.93
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methoxy-2-pyridinyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100651701
1-(6-methyl-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216721
1-(6-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100736023
1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100736006
(E)-3-(2-methoxyphenyl)-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]prop-2-enamide
CID 99998752
1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216656
1-[1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 133216504
1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100731749
1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 133216709
1-(2-ethoxyphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215505
ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735642
3-methoxy-N-(1-phenylpropyl)pyridin-2-amine
CID 112568517

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea?
The IUPAC name of 1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea (CID 133216727) is 1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea?
The canonical SMILES for 1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea is CCC(NC(=S)Nc1ncccc1OC)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea?
The InChIKey is SLBGKHGHIHBTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-4-14(12-7-9-13(10-8-12)25(3,21)22)19-17(24)20-16-15(23-2)6-5-11-18-16/h5-11,14H,4H2,1-3H3,(H2,18,19,20,24).
What are the key properties of 1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea?
1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea has a molecular weight of 379.51 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea is sourced from PubChem (CID 133216727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).