1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea

C22H29N5O4S2 — CID 25168579

IUPAC1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea
SMILESC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2ccc(NC(=S)NCCO)cc2)n1
InChIInChI=1S/C22H29N5O4S2/c1-15-14-31-12-10-27(15)19-13-18(22(7-8-22)33(2,29)30)25-20(26-19)16-3-5-17(6-4-16)24-21(32)23-9-11-28/h3-6,13,15,28H,7-12,14H2,1-2H3,(H2,23,24,32)/t15-/m0/s1
InChIKeyPHWFBNWMJNYDGW-HNNXBMFYSA-N
MW491.64 g/mol
LogP1.68
Rot. Bonds7

About 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea

1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea (PubChem CID 25168579) has the molecular formula C22H29N5O4S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea
PubChem CID25168579
Molecular FormulaC22H29N5O4S2
Molecular Weight491.64 g/mol
Exact Mass491.17
IUPAC Name1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea
SMILESC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2ccc(NC(=S)NCCO)cc2)n1
InChIInChI=1S/C22H29N5O4S2/c1-15-14-31-12-10-27(15)19-13-18(22(7-8-22)33(2,29)30)25-20(26-19)16-3-5-17(6-4-16)24-21(32)23-9-11-28/h3-6,13,15,28H,7-12,14H2,1-2H3,(H2,23,24,32)/t15-/m0/s1
InChIKeyPHWFBNWMJNYDGW-HNNXBMFYSA-N
XLogP1.68
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea (CID 25168579) is 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea is C[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2ccc(NC(=S)NCCO)cc2)n1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea?
The InChIKey is PHWFBNWMJNYDGW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29N5O4S2/c1-15-14-31-12-10-27(15)19-13-18(22(7-8-22)33(2,29)30)25-20(26-19)16-3-5-17(6-4-16)24-21(32)23-9-11-28/h3-6,13,15,28H,7-12,14H2,1-2H3,(H2,23,24,32)/t15-/m0/s1.
What are the key properties of 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea?
1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea has a molecular weight of 491.64 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea is sourced from PubChem (CID 25168579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).