1-cyclododecyl-3-(2-methoxyphenyl)thiourea

C20H32N2OS — CID 2730963

IUPAC1-cyclododecyl-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NC1CCCCCCCCCCC1
InChIInChI=1S/C20H32N2OS/c1-23-19-16-12-11-15-18(19)22-20(24)21-17-13-9-7-5-3-2-4-6-8-10-14-17/h11-12,15-17H,2-10,13-14H2,1H3,(H2,21,22,24)
InChIKeyUYNJYOJWODRFMD-UHFFFAOYSA-N
MW348.56 g/mol
LogP5.65
Rot. Bonds3

About 1-cyclododecyl-3-(2-methoxyphenyl)thiourea

1-cyclododecyl-3-(2-methoxyphenyl)thiourea (PubChem CID 2730963) has the molecular formula C20H32N2OS and a molecular weight of 348.56 g/mol. Its IUPAC name is 1-cyclododecyl-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-cyclododecyl-3-(2-methoxyphenyl)thiourea
PubChem CID2730963
Molecular FormulaC20H32N2OS
Molecular Weight348.56 g/mol
Exact Mass348.22
IUPAC Name1-cyclododecyl-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NC1CCCCCCCCCCC1
InChIInChI=1S/C20H32N2OS/c1-23-19-16-12-11-15-18(19)22-20(24)21-17-13-9-7-5-3-2-4-6-8-10-14-17/h11-12,15-17H,2-10,13-14H2,1H3,(H2,21,22,24)
InChIKeyUYNJYOJWODRFMD-UHFFFAOYSA-N
XLogP5.65
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.56
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(o-Methoxyphenyl)thiourea
CID 722774
4-Thioureidoanisole
CID 667549
1-Ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 888433
2-Ureidoanisole
CID 98753
1-(2-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751683
N-(2-methoxyphenyl)-N'-(2-phenylethyl)urea
CID 853786
5-Cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione
CID 950802
N-bicyclo[2.2.1]hept-2-yl-N'-(2-methoxyphenyl)thiourea
CID 2809357
1-(2-Bicyclo[2.2.1]heptanyl)-3-(2-ethoxyphenyl)thiourea
CID 2809371
1-Benzyl-3-(2-ethoxy-phenyl)-thiourea
CID 698382
1-Benzyl-3-(2-methoxyphenyl)thiourea
CID 797063
1-(4-Methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 738882

Frequently Asked Questions

What is the IUPAC name of 1-cyclododecyl-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-cyclododecyl-3-(2-methoxyphenyl)thiourea (CID 2730963) is 1-cyclododecyl-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-cyclododecyl-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-cyclododecyl-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NC1CCCCCCCCCCC1.
What is the InChIKey of 1-cyclododecyl-3-(2-methoxyphenyl)thiourea?
The InChIKey is UYNJYOJWODRFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2OS/c1-23-19-16-12-11-15-18(19)22-20(24)21-17-13-9-7-5-3-2-4-6-8-10-14-17/h11-12,15-17H,2-10,13-14H2,1H3,(H2,21,22,24).
What are the key properties of 1-cyclododecyl-3-(2-methoxyphenyl)thiourea?
1-cyclododecyl-3-(2-methoxyphenyl)thiourea has a molecular weight of 348.56 g/mol, XLogP of 5.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclododecyl-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 2730963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).