1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea

C17H21N3O2S2 — CID 100736006

IUPAC1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(C)cn1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H21N3O2S2/c1-4-15(13-6-8-14(9-7-13)24(3,21)22)19-17(23)20-16-10-5-12(2)11-18-16/h5-11,15H,4H2,1-3H3,(H2,18,19,20,23)/t15-/m0/s1
InChIKeyRPSJAILMANQLML-HNNXBMFYSA-N
MW363.51 g/mol
LogP3.23
Rot. Bonds5

About 1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea

1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea (PubChem CID 100736006) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
PubChem CID100736006
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC Name1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(C)cn1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H21N3O2S2/c1-4-15(13-6-8-14(9-7-13)24(3,21)22)19-17(23)20-16-10-5-12(2)11-18-16/h5-11,15H,4H2,1-3H3,(H2,18,19,20,23)/t15-/m0/s1
InChIKeyRPSJAILMANQLML-HNNXBMFYSA-N
XLogP3.23
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.23
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-(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-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216656
1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216727
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100743746
1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 133216709
N-(5-methyl-2-pyridinyl)-4-methylsulfonylbenzamide
CID 16583790
N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide
CID 100735961
ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735773
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216677
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100735434
1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133215492

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea?
The IUPAC name of 1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea (CID 100736006) is 1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea?
The canonical SMILES for 1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea is CC[C@H](NC(=S)Nc1ccc(C)cn1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea?
The InChIKey is RPSJAILMANQLML-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-4-15(13-6-8-14(9-7-13)24(3,21)22)19-17(23)20-16-10-5-12(2)11-18-16/h5-11,15H,4H2,1-3H3,(H2,18,19,20,23)/t15-/m0/s1.
What are the key properties of 1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea?
1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea has a molecular weight of 363.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea is sourced from PubChem (CID 100736006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).