1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea

C10H14ClN5S — CID 100773732

IUPAC1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea
SMILESCNC(=S)Nc1nc(Cl)cc(N2CCCC2)n1
InChIInChI=1S/C10H14ClN5S/c1-12-10(17)15-9-13-7(11)6-8(14-9)16-4-2-3-5-16/h6H,2-5H2,1H3,(H2,12,13,14,15,17)
InChIKeyTUNKLBWNNYMOFG-UHFFFAOYSA-N
MW271.78 g/mol
LogP1.65
Rot. Bonds2

About 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea

1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea (PubChem CID 100773732) has the molecular formula C10H14ClN5S and a molecular weight of 271.78 g/mol. Its IUPAC name is 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea.

Molecular Properties

Compound Name1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea
PubChem CID100773732
Molecular FormulaC10H14ClN5S
Molecular Weight271.78 g/mol
Exact Mass271.07
IUPAC Name1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea
SMILESCNC(=S)Nc1nc(Cl)cc(N2CCCC2)n1
InChIInChI=1S/C10H14ClN5S/c1-12-10(17)15-9-13-7(11)6-8(14-9)16-4-2-3-5-16/h6H,2-5H2,1H3,(H2,12,13,14,15,17)
InChIKeyTUNKLBWNNYMOFG-UHFFFAOYSA-N
XLogP1.65
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.78
LogP ≤ 51.65
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-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775606
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791148
4-chloro-N-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 123974719
1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100773218
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783153
1-methyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 125048674
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea
CID 100773271
1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100784506
1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781358
1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100782129
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-methylthiourea
CID 133260698
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
CID 100791970

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea?
The IUPAC name of 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea (CID 100773732) is 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea.
What is the SMILES notation for 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea?
The canonical SMILES for 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea is CNC(=S)Nc1nc(Cl)cc(N2CCCC2)n1.
What is the InChIKey of 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea?
The InChIKey is TUNKLBWNNYMOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5S/c1-12-10(17)15-9-13-7(11)6-8(14-9)16-4-2-3-5-16/h6H,2-5H2,1H3,(H2,12,13,14,15,17).
What are the key properties of 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea?
1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea has a molecular weight of 271.78 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea is sourced from PubChem (CID 100773732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).