3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

C20H27N3OS2 — CID 4152513

IUPAC3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1
InChIInChI=1S/C20H27N3OS2/c1-17-6-2-3-8-19(17)21-20(25)23(16-18-7-4-15-26-18)10-5-9-22-11-13-24-14-12-22/h2-4,6-8,15H,5,9-14,16H2,1H3,(H,21,25)
InChIKeyZVSLRQSAMMYZQB-UHFFFAOYSA-N
MW389.59 g/mol
LogP3.98
Rot. Bonds7

About 3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4152513) has the molecular formula C20H27N3OS2 and a molecular weight of 389.59 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4152513
Molecular FormulaC20H27N3OS2
Molecular Weight389.59 g/mol
Exact Mass389.16
IUPAC Name3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1
InChIInChI=1S/C20H27N3OS2/c1-17-6-2-3-8-19(17)21-20(25)23(16-18-7-4-15-26-18)10-5-9-22-11-13-24-14-12-22/h2-4,6-8,15H,5,9-14,16H2,1H3,(H,21,25)
InChIKeyZVSLRQSAMMYZQB-UHFFFAOYSA-N
XLogP3.98
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N'-(2,4-dimethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4246039
N-[2-(dimethylamino)ethyl]-N'-(4-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598531
N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598533
N-benzyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 16193217
N-[2-(dimethylamino)ethyl]-N'-(2-ethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4600984
3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3173986
1-(2-Ethyl-phenyl)-3-(9-thiophen-2-ylmethyl-9-aza-bicyclo[3.3.1]non-3-yl)-thiourea
CID 3218177
1-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-3-thiophen-2-ylurea
CID 3240500
N-(2-methoxyethyl)-N'-(3-methylphenyl)-N-(1-thien-2-ylethyl)thiourea
CID 3518093
1-(3-Piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4089376
N'-(2-ethyl-6-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(thien-2-ylmethyl)thiourea
CID 4097992
N-cyclohexyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4348885

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4152513) is 3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1.
What is the InChIKey of 3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is ZVSLRQSAMMYZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS2/c1-17-6-2-3-8-19(17)21-20(25)23(16-18-7-4-15-26-18)10-5-9-22-11-13-24-14-12-22/h2-4,6-8,15H,5,9-14,16H2,1H3,(H,21,25).
What are the key properties of 3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 389.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4152513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).