1,3-bis[4-(3-methylbutoxy)phenyl]thiourea

C23H32N2O2S — CID 3001386

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IUPAC1,3-bis[4-(3-methylbutoxy)phenyl]thiourea
SMILESCC(C)CCOc1ccc(NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C23H32N2O2S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28)
InChIKeyBWBONKHPVHMQHE-UHFFFAOYSA-N
MW400.59 g/mol
LogP6.35
Rot. Bonds10

About 1,3-bis[4-(3-methylbutoxy)phenyl]thiourea

1,3-bis[4-(3-methylbutoxy)phenyl]thiourea (PubChem CID 3001386) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 1,3-bis[4-(3-methylbutoxy)phenyl]thiourea.

Molecular Properties

Compound Name1,3-bis[4-(3-methylbutoxy)phenyl]thiourea
PubChem CID3001386
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC Name1,3-bis[4-(3-methylbutoxy)phenyl]thiourea
SMILESCC(C)CCOc1ccc(NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C23H32N2O2S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28)
InChIKeyBWBONKHPVHMQHE-UHFFFAOYSA-N
XLogP6.35
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dulcin
CID 9013
4-Isopropoxydiphenylamine
CID 7574
Etocarlide
CID 667483
Diafenthiuron
CID 3034380
Thiambutosine
CID 3002003
4-Thioureidoanisole
CID 667549
N-(4-Methoxyphenyl)-N'-phenylthiourea
CID 686507
Difenoxuron
CID 26576
1,3-Bis(4-methoxyphenyl)thiourea
CID 706970
[4-[(4-Phenoxyphenyl)carbamoylamino]phenyl] sulfamate
CID 60155031
N,N'-(Di-p-methoxyphenyl)urea
CID 136951
N,N'-Bis-(4-butoxy-phenyl)-guanidine
CID 10594376

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(3-methylbutoxy)phenyl]thiourea?
The IUPAC name of 1,3-bis[4-(3-methylbutoxy)phenyl]thiourea (CID 3001386) is 1,3-bis[4-(3-methylbutoxy)phenyl]thiourea.
What is the SMILES notation for 1,3-bis[4-(3-methylbutoxy)phenyl]thiourea?
The canonical SMILES for 1,3-bis[4-(3-methylbutoxy)phenyl]thiourea is CC(C)CCOc1ccc(NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1.
What is the InChIKey of 1,3-bis[4-(3-methylbutoxy)phenyl]thiourea?
The InChIKey is BWBONKHPVHMQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28).
What are the key properties of 1,3-bis[4-(3-methylbutoxy)phenyl]thiourea?
1,3-bis[4-(3-methylbutoxy)phenyl]thiourea has a molecular weight of 400.59 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(3-methylbutoxy)phenyl]thiourea is sourced from PubChem (CID 3001386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).