1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea

C17H26ClN4O2S+ — CID 8785603

IUPAC1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NNC(=O)CC[NH+]1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C17H25ClN4O2S/c1-11-9-22(10-12(2)24-11)8-7-16(23)20-21-17(25)19-15-6-4-5-14(18)13(15)3/h4-6,11-12H,7-10H2,1-3H3,(H,20,23)(H2,19,21,25)/p+1/t11-,12-/m0/s1
InChIKeyMZJIVTDJYIDTTQ-RYUDHWBXSA-O
MW385.94 g/mol
LogP1.05
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea

1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea (PubChem CID 8785603) has the molecular formula C17H26ClN4O2S+ and a molecular weight of 385.94 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea
PubChem CID8785603
Molecular FormulaC17H26ClN4O2S+
Molecular Weight385.94 g/mol
Exact Mass385.15
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NNC(=O)CC[NH+]1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C17H25ClN4O2S/c1-11-9-22(10-12(2)24-11)8-7-16(23)20-21-17(25)19-15-6-4-5-14(18)13(15)3/h4-6,11-12H,7-10H2,1-3H3,(H,20,23)(H2,19,21,25)/p+1/t11-,12-/m0/s1
InChIKeyMZJIVTDJYIDTTQ-RYUDHWBXSA-O
XLogP1.05
TPSA66.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea
CID 8785598
1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea
CID 8785581
1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoylamino]thiourea
CID 8785597
N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide
CID 9410443
3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-fluorophenyl)propanamide
CID 6941474
N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
CID 916614
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373118
ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502643
4-[2-(4-chlorobenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 3511916
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea (CID 8785603) is 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea is Cc1c(Cl)cccc1NC(=S)NNC(=O)CC[NH+]1C[C@H](C)O[C@@H](C)C1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea?
The InChIKey is MZJIVTDJYIDTTQ-RYUDHWBXSA-O. The full InChI is InChI=1S/C17H25ClN4O2S/c1-11-9-22(10-12(2)24-11)8-7-16(23)20-21-17(25)19-15-6-4-5-14(18)13(15)3/h4-6,11-12H,7-10H2,1-3H3,(H,20,23)(H2,19,21,25)/p+1/t11-,12-/m0/s1.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea?
1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea has a molecular weight of 385.94 g/mol, XLogP of 1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea is sourced from PubChem (CID 8785603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).