1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea

C18H30N3OS+ — CID 9283758

IUPAC1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea
SMILESCC(C)C[NH+]1CCO[C@@H](CNC(=S)NCCc2ccccc2)C1
InChIInChI=1S/C18H29N3OS/c1-15(2)13-21-10-11-22-17(14-21)12-20-18(23)19-9-8-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3,(H2,19,20,23)/p+1/t17-/m0/s1
InChIKeySHYCLLMCVVXYEF-KRWDZBQOSA-O
MW336.53 g/mol
LogP0.63
Rot. Bonds7

About 1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea

1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea (PubChem CID 9283758) has the molecular formula C18H30N3OS+ and a molecular weight of 336.53 g/mol. Its IUPAC name is 1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea
PubChem CID9283758
Molecular FormulaC18H30N3OS+
Molecular Weight336.53 g/mol
Exact Mass336.21
IUPAC Name1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea
SMILESCC(C)C[NH+]1CCO[C@@H](CNC(=S)NCCc2ccccc2)C1
InChIInChI=1S/C18H29N3OS/c1-15(2)13-21-10-11-22-17(14-21)12-20-18(23)19-9-8-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3,(H2,19,20,23)/p+1/t17-/m0/s1
InChIKeySHYCLLMCVVXYEF-KRWDZBQOSA-O
XLogP0.63
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea
CID 9283756
1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea
CID 9283770
1-(2-methoxyphenyl)-3-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]urea
CID 9438141
1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 9094566
1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea
CID 8679200
1-(cyclohexylmethyl)-3-(2-phenylethyl)thiourea
CID 23821003
1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea
CID 9283755
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea
CID 140842952
1-(2-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 17284156
1-[(2R)-1-methoxypropan-2-yl]-3-(2-phenylethyl)thiourea
CID 7941515
(4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium
CID 9268033

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea (CID 9283758) is 1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea is CC(C)C[NH+]1CCO[C@@H](CNC(=S)NCCc2ccccc2)C1.
What is the InChIKey of 1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea?
The InChIKey is SHYCLLMCVVXYEF-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H29N3OS/c1-15(2)13-21-10-11-22-17(14-21)12-20-18(23)19-9-8-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3,(H2,19,20,23)/p+1/t17-/m0/s1.
What are the key properties of 1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea?
1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 336.53 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 9283758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).