1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea

C19H20N8S3 — CID 100791072

IUPAC1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea
SMILESS=C(Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1)NC1CCCCC1
InChIInChI=1S/C19H20N8S3/c28-17(24-13-6-2-1-3-7-13)27-16-25-14(29-18-20-8-4-9-21-18)12-15(26-16)30-19-22-10-5-11-23-19/h4-5,8-13H,1-3,6-7H2,(H2,24,25,26,27,28)
InChIKeyIUXUEPHXBDXIJS-UHFFFAOYSA-N
MW456.63 g/mol
LogP3.98
Rot. Bonds6

About 1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea

1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea (PubChem CID 100791072) has the molecular formula C19H20N8S3 and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea
PubChem CID100791072
Molecular FormulaC19H20N8S3
Molecular Weight456.63 g/mol
Exact Mass456.10
IUPAC Name1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea
SMILESS=C(Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1)NC1CCCCC1
InChIInChI=1S/C19H20N8S3/c28-17(24-13-6-2-1-3-7-13)27-16-25-14(29-18-20-8-4-9-21-18)12-15(26-16)30-19-22-10-5-11-23-19/h4-5,8-13H,1-3,6-7H2,(H2,24,25,26,27,28)
InChIKeyIUXUEPHXBDXIJS-UHFFFAOYSA-N
XLogP3.98
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea 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-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100790648
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea
CID 100790532
1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100791282
1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100791306
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775436
1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790650
1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea
CID 133260778
1-ethyl-3-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100773928
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791095
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791148
1-cyclopropyl-3-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790392
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100789103

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea?
The IUPAC name of 1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea (CID 100791072) is 1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea?
The canonical SMILES for 1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea is S=C(Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1)NC1CCCCC1.
What is the InChIKey of 1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea?
The InChIKey is IUXUEPHXBDXIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8S3/c28-17(24-13-6-2-1-3-7-13)27-16-25-14(29-18-20-8-4-9-21-18)12-15(26-16)30-19-22-10-5-11-23-19/h4-5,8-13H,1-3,6-7H2,(H2,24,25,26,27,28).
What are the key properties of 1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea?
1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea has a molecular weight of 456.63 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea is sourced from PubChem (CID 100791072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).