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

C17H25ClN4O2S — CID 8785597

IUPAC1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoylamino]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NNC(=O)CCN1C[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)/t11-,12+
InChIKeyMZJIVTDJYIDTTQ-TXEJJXNPSA-N
MW384.93 g/mol
LogP2.47
Rot. Bonds4

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

1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoylamino]thiourea (PubChem CID 8785597) has the molecular formula C17H25ClN4O2S and a molecular weight of 384.93 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoylamino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoylamino]thiourea
PubChem CID8785597
Molecular FormulaC17H25ClN4O2S
Molecular Weight384.93 g/mol
Exact Mass384.14
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoylamino]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NNC(=O)CCN1C[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)/t11-,12+
InChIKeyMZJIVTDJYIDTTQ-TXEJJXNPSA-N
XLogP2.47
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea
CID 8785603
1-(3-chloro-2-methylphenyl)-3-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea
CID 8785598
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-methylphenyl)propanamide
CID 771759
N-(3-chloro-2-methylphenyl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 46630775
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 17270452
3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid
CID 171154314
1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373118
N-(2-chlorophenyl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 740080
N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79419846
N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
CID 916614
N-(3-chloro-2-methylphenyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 18074383
N-(2-amino-4-chlorophenyl)-3-(2,6-dimethylmorpholin-4-yl)propanamide
CID 16779484

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoylamino]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoylamino]thiourea (CID 8785597) is 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoylamino]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoylamino]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoylamino]thiourea is Cc1c(Cl)cccc1NC(=S)NNC(=O)CCN1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoylamino]thiourea?
The InChIKey is MZJIVTDJYIDTTQ-TXEJJXNPSA-N. 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)/t11-,12+.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoylamino]thiourea?
1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoylamino]thiourea has a molecular weight of 384.93 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoylamino]thiourea is sourced from PubChem (CID 8785597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).