1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

C23H23ClN6O2S — CID 100791677

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESS=C(NCc1ccc2c(c1)OCO2)Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C23H23ClN6O2S/c24-20-13-21(30-10-8-29(9-11-30)17-4-2-1-3-5-17)27-22(26-20)28-23(33)25-14-16-6-7-18-19(12-16)32-15-31-18/h1-7,12-13H,8-11,14-15H2,(H2,25,26,27,28,33)
InChIKeyDFUVTBBENAOPRX-UHFFFAOYSA-N
MW483.00 g/mol
LogP3.67
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100791677) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID100791677
Molecular FormulaC23H23ClN6O2S
Molecular Weight483.00 g/mol
Exact Mass482.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESS=C(NCc1ccc2c(c1)OCO2)Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C23H23ClN6O2S/c24-20-13-21(30-10-8-29(9-11-30)17-4-2-1-3-5-17)27-22(26-20)28-23(33)25-14-16-6-7-18-19(12-16)32-15-31-18/h1-7,12-13H,8-11,14-15H2,(H2,25,26,27,28,33)
InChIKeyDFUVTBBENAOPRX-UHFFFAOYSA-N
XLogP3.67
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-morpholin-4-yl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791497
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
CID 100791970
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791861
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782574
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea
CID 100774446
1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100780982
1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100784506
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783437
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791498
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
CID 100791959
1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100783061
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791492

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (CID 100791677) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is S=C(NCc1ccc2c(c1)OCO2)Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is DFUVTBBENAOPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/c24-20-13-21(30-10-8-29(9-11-30)17-4-2-1-3-5-17)27-22(26-20)28-23(33)25-14-16-6-7-18-19(12-16)32-15-31-18/h1-7,12-13H,8-11,14-15H2,(H2,25,26,27,28,33).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 483.00 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100791677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).