1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C14H21N4O3S+ — CID 8620193

IUPAC1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCc1ccc(NC(=S)NCC[NH+]2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3S/c1-11-2-3-12(10-13(11)18(19)20)16-14(22)15-4-5-17-6-8-21-9-7-17/h2-3,10H,4-9H2,1H3,(H2,15,16,22)/p+1
InChIKeySRRILVPNTQFGCB-UHFFFAOYSA-O
MW325.41 g/mol
LogP0.10
Rot. Bonds5

About 1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 8620193) has the molecular formula C14H21N4O3S+ and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID8620193
Molecular FormulaC14H21N4O3S+
Molecular Weight325.41 g/mol
Exact Mass325.13
IUPAC Name1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCc1ccc(NC(=S)NCC[NH+]2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3S/c1-11-2-3-12(10-13(11)18(19)20)16-14(22)15-4-5-17-6-8-21-9-7-17/h2-3,10H,4-9H2,1H3,(H2,15,16,22)/p+1
InChIKeySRRILVPNTQFGCB-UHFFFAOYSA-O
XLogP0.10
TPSA80.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea
CID 7066388
N'-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 2201388
4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide
CID 7808723
1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8660333
N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide
CID 8790841
1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea
CID 7942249
methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate
CID 8659740
2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate
CID 8684647
1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8659922
4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate
CID 2381772
2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide
CID 7349244
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 8620193) is 1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is Cc1ccc(NC(=S)NCC[NH+]2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is SRRILVPNTQFGCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N4O3S/c1-11-2-3-12(10-13(11)18(19)20)16-14(22)15-4-5-17-6-8-21-9-7-17/h2-3,10H,4-9H2,1H3,(H2,15,16,22)/p+1.
What are the key properties of 1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 325.41 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 8620193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).