1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea

C14H20IN3OS — CID 23964682

IUPAC1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESCc1cc(I)ccc1NC(=S)NCCN1CCOCC1
InChIInChI=1S/C14H20IN3OS/c1-11-10-12(15)2-3-13(11)17-14(20)16-4-5-18-6-8-19-9-7-18/h2-3,10H,4-9H2,1H3,(H2,16,17,20)
InChIKeyLMAFCXYNDFDJHV-UHFFFAOYSA-N
MW405.31 g/mol
LogP2.22
Rot. Bonds4

About 1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea

1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 23964682) has the molecular formula C14H20IN3OS and a molecular weight of 405.31 g/mol. Its IUPAC name is 1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID23964682
Molecular FormulaC14H20IN3OS
Molecular Weight405.31 g/mol
Exact Mass405.04
IUPAC Name1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESCc1cc(I)ccc1NC(=S)NCCN1CCOCC1
InChIInChI=1S/C14H20IN3OS/c1-11-10-12(15)2-3-13(11)17-14(20)16-4-5-18-6-8-19-9-7-18/h2-3,10H,4-9H2,1H3,(H2,16,17,20)
InChIKeyLMAFCXYNDFDJHV-UHFFFAOYSA-N
XLogP2.22
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 8620220
2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid
CID 87903700
1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylthiourea
CID 2907680
N'-(2-methyl-4-nitrophenyl)-N-(2-morpholin-4-ylethyl)oxamide
CID 18588868
1-(2-morpholin-4-ylethyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea
CID 2974218
1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 2192072
1-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777795
1-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 23963884
4-iodo-2-methyl-6-[(2-morpholin-4-ylethylamino)methyl]phenol
CID 45028510
3-iodo-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 134052243
2-hydroxy-5-iodo-N-(2-morpholin-4-ylethyl)benzamide
CID 103600398
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777586

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea (CID 23964682) is 1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea is Cc1cc(I)ccc1NC(=S)NCCN1CCOCC1.
What is the InChIKey of 1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is LMAFCXYNDFDJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3OS/c1-11-10-12(15)2-3-13(11)17-14(20)16-4-5-18-6-8-19-9-7-18/h2-3,10H,4-9H2,1H3,(H2,16,17,20).
What are the key properties of 1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 405.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 23964682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).