1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea

C27H31N5OS2 — CID 143742145

IUPAC1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea
SMILESCC(C)(Sc1ccccc1)c1cc(N2CCOCC2)nc(-c2ccc(NC(=S)NC3CC3)cc2)n1
InChIInChI=1S/C27H31N5OS2/c1-27(2,35-22-6-4-3-5-7-22)23-18-24(32-14-16-33-17-15-32)31-25(30-23)19-8-10-20(11-9-19)28-26(34)29-21-12-13-21/h3-11,18,21H,12-17H2,1-2H3,(H2,28,29,34)
InChIKeyXKBDLSDWLJQISA-UHFFFAOYSA-N
MW505.71 g/mol
LogP5.46
Rot. Bonds7

About 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea

1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea (PubChem CID 143742145) has the molecular formula C27H31N5OS2 and a molecular weight of 505.71 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea
PubChem CID143742145
Molecular FormulaC27H31N5OS2
Molecular Weight505.71 g/mol
Exact Mass505.20
IUPAC Name1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea
SMILESCC(C)(Sc1ccccc1)c1cc(N2CCOCC2)nc(-c2ccc(NC(=S)NC3CC3)cc2)n1
InChIInChI=1S/C27H31N5OS2/c1-27(2,35-22-6-4-3-5-7-22)23-18-24(32-14-16-33-17-15-32)31-25(30-23)19-8-10-20(11-9-19)28-26(34)29-21-12-13-21/h3-11,18,21H,12-17H2,1-2H3,(H2,28,29,34)
InChIKeyXKBDLSDWLJQISA-UHFFFAOYSA-N
XLogP5.46
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[4-[4-[2-[dihydroxy(phenyl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]thiourea
CID 59508409
phenyl N-[4-[4-(2-cyclohexylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamate
CID 143633117
1-cyclopropyl-3-[4-[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633036
[4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid
CID 68978963
1-cyclopropyl-3-(6-morpholin-4-yl-3-pyridinyl)thiourea
CID 94591469
2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 143633351
phenyl N-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamate
CID 143633032
N-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline
CID 143633035
1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 59380023
N-cyclopropyl-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112879434
1-cyclopropyl-3-(4-phenylphenyl)thiourea
CID 7942442
[4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 68705162

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea (CID 143742145) is 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea is CC(C)(Sc1ccccc1)c1cc(N2CCOCC2)nc(-c2ccc(NC(=S)NC3CC3)cc2)n1.
What is the InChIKey of 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea?
The InChIKey is XKBDLSDWLJQISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5OS2/c1-27(2,35-22-6-4-3-5-7-22)23-18-24(32-14-16-33-17-15-32)31-25(30-23)19-8-10-20(11-9-19)28-26(34)29-21-12-13-21/h3-11,18,21H,12-17H2,1-2H3,(H2,28,29,34).
What are the key properties of 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea?
1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea has a molecular weight of 505.71 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea is sourced from PubChem (CID 143742145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).