1-benzhydryl-1-methyl-3-(2-morpholin-4-ylethyl)thiourea

C21H27N3OS — CID 3396611

IUPAC1-benzhydryl-1-methyl-3-(2-morpholin-4-ylethyl)thiourea
SMILESCN(C(=S)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H27N3OS/c1-23(21(26)22-12-13-24-14-16-25-17-15-24)20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,22,26)
InChIKeyMOCJBDPJFQWJBQ-UHFFFAOYSA-N
MW369.53 g/mol
LogP2.91
Rot. Bonds6

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

1-benzhydryl-1-methyl-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 3396611) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-benzhydryl-1-methyl-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-benzhydryl-1-methyl-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID3396611
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name1-benzhydryl-1-methyl-3-(2-morpholin-4-ylethyl)thiourea
SMILESCN(C(=S)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H27N3OS/c1-23(21(26)22-12-13-24-14-16-25-17-15-24)20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,22,26)
InChIKeyMOCJBDPJFQWJBQ-UHFFFAOYSA-N
XLogP2.91
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N4-Phenethylmorpholine-4-carbothioamide
CID 2725328
N-benzyl-4-cyclohexylpiperazine-1-carbothioamide
CID 1245477
N-(diphenylmethyl)morpholin-4-ylcarboxamide
CID 1538456
N-(2-methoxyethyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide
CID 2170847
4-(diphenylmethyl)-N-ethylpiperazine-1-carbothioamide
CID 796303
5-Benzyl-1-(3-ethoxypropyl)-1,3,5-triazinane-2-thione
CID 1861041
1-[2-(Morpholin-4-yl)ethyl]-3-(2-phenylethyl)thiourea
CID 800645
N-(1-phenylethyl)morpholine-4-carboxamide
CID 3136314
N,N-dibenzyl-N'-(3-morpholin-4-ylpropyl)thiourea
CID 4623334
2-(Morpholin-4-yl)-2-phenylethan-1-amine
CID 3158583
4-(diphenylmethyl)-N-methylpiperazine-1-carbothioamide
CID 796302
4-(diphenylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 1075976

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-1-methyl-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-benzhydryl-1-methyl-3-(2-morpholin-4-ylethyl)thiourea (CID 3396611) is 1-benzhydryl-1-methyl-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-benzhydryl-1-methyl-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-benzhydryl-1-methyl-3-(2-morpholin-4-ylethyl)thiourea is CN(C(=S)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-1-methyl-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is MOCJBDPJFQWJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-23(21(26)22-12-13-24-14-16-25-17-15-24)20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,22,26).
What are the key properties of 1-benzhydryl-1-methyl-3-(2-morpholin-4-ylethyl)thiourea?
1-benzhydryl-1-methyl-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 369.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-1-methyl-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 3396611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).