1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea

C27H39ClN2OS — CID 19650300

IUPAC1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea
SMILESCCC(C)(C)c1ccc(OCCCCNC(=S)Nc2cccc(Cl)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C27H39ClN2OS/c1-7-26(3,4)20-14-15-24(23(18-20)27(5,6)8-2)31-17-10-9-16-29-25(32)30-22-13-11-12-21(28)19-22/h11-15,18-19H,7-10,16-17H2,1-6H3,(H2,29,30,32)
InChIKeyHFEJWOMFPAUINT-UHFFFAOYSA-N
MW475.14 g/mol
LogP7.86
Rot. Bonds11

About 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea

1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea (PubChem CID 19650300) has the molecular formula C27H39ClN2OS and a molecular weight of 475.14 g/mol. Its IUPAC name is 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea
PubChem CID19650300
Molecular FormulaC27H39ClN2OS
Molecular Weight475.14 g/mol
Exact Mass474.25
IUPAC Name1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea
SMILESCCC(C)(C)c1ccc(OCCCCNC(=S)Nc2cccc(Cl)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C27H39ClN2OS/c1-7-26(3,4)20-14-15-24(23(18-20)27(5,6)8-2)31-17-10-9-16-29-25(32)30-22-13-11-12-21(28)19-22/h11-15,18-19H,7-10,16-17H2,1-6H3,(H2,29,30,32)
InChIKeyHFEJWOMFPAUINT-UHFFFAOYSA-N
XLogP7.86
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.14
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea
CID 19650324
N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide
CID 15712326
ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate
CID 19650384
4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42761572
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea
CID 57019678
5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide
CID 88789212
N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719601
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea (CID 19650300) is 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea is CCC(C)(C)c1ccc(OCCCCNC(=S)Nc2cccc(Cl)c2)c(C(C)(C)CC)c1.
What is the InChIKey of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea?
The InChIKey is HFEJWOMFPAUINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClN2OS/c1-7-26(3,4)20-14-15-24(23(18-20)27(5,6)8-2)31-17-10-9-16-29-25(32)30-22-13-11-12-21(28)19-22/h11-15,18-19H,7-10,16-17H2,1-6H3,(H2,29,30,32).
What are the key properties of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea?
1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea has a molecular weight of 475.14 g/mol, XLogP of 7.86, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 19650300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).