1-(3,3-dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea

C13H21N3S2 — CID 10446571

IUPAC1-(3,3-dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea
SMILESCSc1ccc(NC(=S)NC(C)C(C)(C)C)cn1
InChIInChI=1S/C13H21N3S2/c1-9(13(2,3)4)15-12(17)16-10-6-7-11(18-5)14-8-10/h6-9H,1-5H3,(H2,15,16,17)
InChIKeyRPRGSWUQTNVLSM-UHFFFAOYSA-N
MW283.47 g/mol
LogP3.52
Rot. Bonds3

About 1-(3,3-dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea

1-(3,3-dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea (PubChem CID 10446571) has the molecular formula C13H21N3S2 and a molecular weight of 283.47 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea
PubChem CID10446571
Molecular FormulaC13H21N3S2
Molecular Weight283.47 g/mol
Exact Mass283.12
IUPAC Name1-(3,3-dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea
SMILESCSc1ccc(NC(=S)NC(C)C(C)(C)C)cn1
InChIInChI=1S/C13H21N3S2/c1-9(13(2,3)4)15-12(17)16-10-6-7-11(18-5)14-8-10/h6-9H,1-5H3,(H2,15,16,17)
InChIKeyRPRGSWUQTNVLSM-UHFFFAOYSA-N
XLogP3.52
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea (CID 10446571) is 1-(3,3-dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea is CSc1ccc(NC(=S)NC(C)C(C)(C)C)cn1.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea?
The InChIKey is RPRGSWUQTNVLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S2/c1-9(13(2,3)4)15-12(17)16-10-6-7-11(18-5)14-8-10/h6-9H,1-5H3,(H2,15,16,17).
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea?
1-(3,3-dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea has a molecular weight of 283.47 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea is sourced from PubChem (CID 10446571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).