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

C29H44N2OS — CID 19650324

IUPAC1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCCC(C)(C)c1ccc(OCCCCNC(=S)Nc2ccc(C)c(C)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C29H44N2OS/c1-9-28(5,6)23-14-16-26(25(20-23)29(7,8)10-2)32-18-12-11-17-30-27(33)31-24-15-13-21(3)22(4)19-24/h13-16,19-20H,9-12,17-18H2,1-8H3,(H2,30,31,33)
InChIKeyBDYKPBFKUGIOMT-UHFFFAOYSA-N
MW468.75 g/mol
LogP7.82
Rot. Bonds11

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

1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea (PubChem CID 19650324) has the molecular formula C29H44N2OS and a molecular weight of 468.75 g/mol. Its IUPAC name is 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea
PubChem CID19650324
Molecular FormulaC29H44N2OS
Molecular Weight468.75 g/mol
Exact Mass468.32
IUPAC Name1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCCC(C)(C)c1ccc(OCCCCNC(=S)Nc2ccc(C)c(C)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C29H44N2OS/c1-9-28(5,6)23-14-16-26(25(20-23)29(7,8)10-2)32-18-12-11-17-30-27(33)31-24-15-13-21(3)22(4)19-24/h13-16,19-20H,9-12,17-18H2,1-8H3,(H2,30,31,33)
InChIKeyBDYKPBFKUGIOMT-UHFFFAOYSA-N
XLogP7.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 57.82
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-chlorophenyl)thiourea
CID 19650300
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
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
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
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide
CID 70362253
1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea
CID 57019678
1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea
CID 20615731

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea (CID 19650324) is 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea is CCC(C)(C)c1ccc(OCCCCNC(=S)Nc2ccc(C)c(C)c2)c(C(C)(C)CC)c1.
What is the InChIKey of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is BDYKPBFKUGIOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2OS/c1-9-28(5,6)23-14-16-26(25(20-23)29(7,8)10-2)32-18-12-11-17-30-27(33)31-24-15-13-21(3)22(4)19-24/h13-16,19-20H,9-12,17-18H2,1-8H3,(H2,30,31,33).
What are the key properties of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea?
1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 468.75 g/mol, XLogP of 7.82, 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-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 19650324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).