1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea

C14H20N4O3S — CID 8620220

IUPAC1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NCCN1CCOCC1
InChIInChI=1S/C14H20N4O3S/c1-11-2-3-12(18(19)20)10-13(11)16-14(22)15-4-5-17-6-8-21-9-7-17/h2-3,10H,4-9H2,1H3,(H2,15,16,22)
InChIKeyBRUOXUILFIYLAF-UHFFFAOYSA-N
MW324.41 g/mol
LogP1.52
Rot. Bonds5

About 1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea

1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 8620220) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID8620220
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NCCN1CCOCC1
InChIInChI=1S/C14H20N4O3S/c1-11-2-3-12(18(19)20)10-13(11)16-14(22)15-4-5-17-6-8-21-9-7-17/h2-3,10H,4-9H2,1H3,(H2,15,16,22)
InChIKeyBRUOXUILFIYLAF-UHFFFAOYSA-N
XLogP1.52
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N'-(2-methyl-4-nitrophenyl)-N-(2-morpholin-4-ylethyl)oxamide
CID 18588868
1-(2-methyl-5-nitrophenyl)-3-propylthiourea
CID 8620233
1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 23964682
N'-(2-methoxy-5-nitrophenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 108518532
1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620231
5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3283055
N'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide
CID 90522852
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylthiourea
CID 2907680
N-[(2-methoxy-5-nitrophenyl)methyl]-2-morpholin-4-ylethanamine
CID 43212568
2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136921075

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea (CID 8620220) is 1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea is Cc1ccc([N+](=O)[O-])cc1NC(=S)NCCN1CCOCC1.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is BRUOXUILFIYLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-11-2-3-12(18(19)20)10-13(11)16-14(22)15-4-5-17-6-8-21-9-7-17/h2-3,10H,4-9H2,1H3,(H2,15,16,22).
What are the key properties of 1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea?
1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 324.41 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 8620220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).