1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea

C17H21ClN6S — CID 100774446

IUPAC1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C17H21ClN6S/c1-2-19-17(25)22-16-20-14(18)12-15(21-16)24-10-8-23(9-11-24)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H2,19,20,21,22,25)
InChIKeyCCQYWKATHNUIKO-UHFFFAOYSA-N
MW376.92 g/mol
LogP2.76
Rot. Bonds4

About 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea

1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea (PubChem CID 100774446) has the molecular formula C17H21ClN6S and a molecular weight of 376.92 g/mol. Its IUPAC name is 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea
PubChem CID100774446
Molecular FormulaC17H21ClN6S
Molecular Weight376.92 g/mol
Exact Mass376.12
IUPAC Name1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C17H21ClN6S/c1-2-19-17(25)22-16-20-14(18)12-15(21-16)24-10-8-23(9-11-24)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H2,19,20,21,22,25)
InChIKeyCCQYWKATHNUIKO-UHFFFAOYSA-N
XLogP2.76
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.92
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782574
1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 133260738
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791677
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea
CID 100790872
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-propylthiourea
CID 100774926
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-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea
CID 100774436
1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100782129
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-ethylthiourea
CID 100774008
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783437
1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100773218

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea?
The IUPAC name of 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea (CID 100774446) is 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea?
The canonical SMILES for 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea is CCNC(=S)Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea?
The InChIKey is CCQYWKATHNUIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6S/c1-2-19-17(25)22-16-20-14(18)12-15(21-16)24-10-8-23(9-11-24)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H2,19,20,21,22,25).
What are the key properties of 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea?
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea has a molecular weight of 376.92 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea is sourced from PubChem (CID 100774446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).