1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea

C26H36ClN3OS — CID 4110122

IUPAC1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)N(CCCN1CCOCC1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H36ClN3OS/c1-20-18-23(27)10-11-24(20)28-25(32)30(13-5-12-29-14-16-31-17-15-29)19-21-6-8-22(9-7-21)26(2,3)4/h6-11,18H,5,12-17,19H2,1-4H3,(H,28,32)
InChIKeyDAPUSKJFYVSHJU-UHFFFAOYSA-N
MW474.11 g/mol
LogP5.87
Rot. Bonds7

About 1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea

1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4110122) has the molecular formula C26H36ClN3OS and a molecular weight of 474.11 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID4110122
Molecular FormulaC26H36ClN3OS
Molecular Weight474.11 g/mol
Exact Mass473.23
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)N(CCCN1CCOCC1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H36ClN3OS/c1-20-18-23(27)10-11-24(20)28-25(32)30(13-5-12-29-14-16-31-17-15-29)19-21-6-8-22(9-7-21)26(2,3)4/h6-11,18H,5,12-17,19H2,1-4H3,(H,28,32)
InChIKeyDAPUSKJFYVSHJU-UHFFFAOYSA-N
XLogP5.87
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.11
LogP ≤ 55.87
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

1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4243872
3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 5143688
3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4088328
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4245013
3-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17370476
3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17370454
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
3-(3-chloro-2-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3259345
1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3628977
1-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4601271
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3646312
3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 23097864

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (CID 4110122) is 1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is Cc1cc(Cl)ccc1NC(=S)N(CCCN1CCOCC1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is DAPUSKJFYVSHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3OS/c1-20-18-23(27)10-11-24(20)28-25(32)30(13-5-12-29-14-16-31-17-15-29)19-21-6-8-22(9-7-21)26(2,3)4/h6-11,18H,5,12-17,19H2,1-4H3,(H,28,32).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 474.11 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4110122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).