1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea

C23H27N5O3S2 — CID 87287407

IUPAC1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(-c2nc(NCCO)cc(C(C)(C)S(=O)(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C23H27N5O3S2/c1-23(2,33(30,31)18-7-5-4-6-8-18)19-15-20(25-13-14-29)28-21(27-19)16-9-11-17(12-10-16)26-22(32)24-3/h4-12,15,29H,13-14H2,1-3H3,(H2,24,26,32)(H,25,27,28)
InChIKeyRLSRAXJCSRKSLX-UHFFFAOYSA-N
MW485.64 g/mol
LogP3.17
Rot. Bonds8

About 1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea

1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea (PubChem CID 87287407) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea
PubChem CID87287407
Molecular FormulaC23H27N5O3S2
Molecular Weight485.64 g/mol
Exact Mass485.16
IUPAC Name1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(-c2nc(NCCO)cc(C(C)(C)S(=O)(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C23H27N5O3S2/c1-23(2,33(30,31)18-7-5-4-6-8-18)19-15-20(25-13-14-29)28-21(27-19)16-9-11-17(12-10-16)26-22(32)24-3/h4-12,15,29H,13-14H2,1-3H3,(H2,24,26,32)(H,25,27,28)
InChIKeyRLSRAXJCSRKSLX-UHFFFAOYSA-N
XLogP3.17
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea?
The IUPAC name of 1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea (CID 87287407) is 1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea.
What is the SMILES notation for 1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea?
The canonical SMILES for 1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea is CNC(=S)Nc1ccc(-c2nc(NCCO)cc(C(C)(C)S(=O)(=O)c3ccccc3)n2)cc1.
What is the InChIKey of 1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea?
The InChIKey is RLSRAXJCSRKSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-23(2,33(30,31)18-7-5-4-6-8-18)19-15-20(25-13-14-29)28-21(27-19)16-9-11-17(12-10-16)26-22(32)24-3/h4-12,15,29H,13-14H2,1-3H3,(H2,24,26,32)(H,25,27,28).
What are the key properties of 1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea?
1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea has a molecular weight of 485.64 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea is sourced from PubChem (CID 87287407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).