1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea

C22H31N7S2 — CID 100791282

IUPAC1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NC2CCCCCC2)n1
InChIInChI=1S/C22H31N7S2/c1-16-9-6-7-14-29(16)18-15-19(31-22-23-12-8-13-24-22)27-20(26-18)28-21(30)25-17-10-4-2-3-5-11-17/h8,12-13,15-17H,2-7,9-11,14H2,1H3,(H2,25,26,27,28,30)/t16-/m1/s1
InChIKeyXZFSWAMUPBGTNV-MRXNPFEDSA-N
MW457.67 g/mol
LogP4.81
Rot. Bonds5

About 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea

1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea (PubChem CID 100791282) has the molecular formula C22H31N7S2 and a molecular weight of 457.67 g/mol. Its IUPAC name is 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
PubChem CID100791282
Molecular FormulaC22H31N7S2
Molecular Weight457.67 g/mol
Exact Mass457.21
IUPAC Name1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NC2CCCCCC2)n1
InChIInChI=1S/C22H31N7S2/c1-16-9-6-7-14-29(16)18-15-19(31-22-23-12-8-13-24-22)27-20(26-18)28-21(30)25-17-10-4-2-3-5-11-17/h8,12-13,15-17H,2-7,9-11,14H2,1H3,(H2,25,26,27,28,30)/t16-/m1/s1
InChIKeyXZFSWAMUPBGTNV-MRXNPFEDSA-N
XLogP4.81
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.67
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]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-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea
CID 133260778
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea
CID 100790532
1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791072
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790916
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790942
1-cyclohexyl-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133180082
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791278
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 133197117
1-cyclopentyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790659
1-cycloheptyl-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045942
1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045755
1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100791306

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea (CID 100791282) is 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea is C[C@@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NC2CCCCCC2)n1.
What is the InChIKey of 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?
The InChIKey is XZFSWAMUPBGTNV-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H31N7S2/c1-16-9-6-7-14-29(16)18-15-19(31-22-23-12-8-13-24-22)27-20(26-18)28-21(30)25-17-10-4-2-3-5-11-17/h8,12-13,15-17H,2-7,9-11,14H2,1H3,(H2,25,26,27,28,30)/t16-/m1/s1.
What are the key properties of 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?
1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea has a molecular weight of 457.67 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100791282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).