1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea

C15H23N5OS2 — CID 4684324

IUPAC1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea
SMILESCc1cc(C)nc(SCC(=O)NNC(=S)NC2CCCCC2)n1
InChIInChI=1S/C15H23N5OS2/c1-10-8-11(2)17-15(16-10)23-9-13(21)19-20-14(22)18-12-6-4-3-5-7-12/h8,12H,3-7,9H2,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyRNYDREZYJNJNMQ-UHFFFAOYSA-N
MW353.52 g/mol
LogP2.01
Rot. Bonds4

About 1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea

1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea (PubChem CID 4684324) has the molecular formula C15H23N5OS2 and a molecular weight of 353.52 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea
PubChem CID4684324
Molecular FormulaC15H23N5OS2
Molecular Weight353.52 g/mol
Exact Mass353.13
IUPAC Name1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea
SMILESCc1cc(C)nc(SCC(=O)NNC(=S)NC2CCCCC2)n1
InChIInChI=1S/C15H23N5OS2/c1-10-8-11(2)17-15(16-10)23-9-13(21)19-20-14(22)18-12-6-4-3-5-7-12/h8,12H,3-7,9H2,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyRNYDREZYJNJNMQ-UHFFFAOYSA-N
XLogP2.01
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.52
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea (CID 4684324) is 1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea is Cc1cc(C)nc(SCC(=O)NNC(=S)NC2CCCCC2)n1.
What is the InChIKey of 1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea?
The InChIKey is RNYDREZYJNJNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5OS2/c1-10-8-11(2)17-15(16-10)23-9-13(21)19-20-14(22)18-12-6-4-3-5-7-12/h8,12H,3-7,9H2,1-2H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea?
1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea has a molecular weight of 353.52 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea is sourced from PubChem (CID 4684324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).