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

C20H31N3OS — CID 4134522

IUPAC1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NN=C1CCCCCCCCCCC1
InChIInChI=1S/C20H31N3OS/c1-24-19-16-12-11-15-18(19)21-20(25)23-22-17-13-9-7-5-3-2-4-6-8-10-14-17/h11-12,15-16H,2-10,13-14H2,1H3,(H2,21,23,25)
InChIKeyCHDAIMRSRVRPRP-UHFFFAOYSA-N
MW361.56 g/mol
LogP5.64
Rot. Bonds3

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

1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea (PubChem CID 4134522) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea
PubChem CID4134522
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NN=C1CCCCCCCCCCC1
InChIInChI=1S/C20H31N3OS/c1-24-19-16-12-11-15-18(19)21-20(25)23-22-17-13-9-7-5-3-2-4-6-8-10-14-17/h11-12,15-16H,2-10,13-14H2,1H3,(H2,21,23,25)
InChIKeyCHDAIMRSRVRPRP-UHFFFAOYSA-N
XLogP5.64
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.56
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea
CID 3503916
N-(cyclopentylideneamino)-2-(2-methoxyanilino)acetamide
CID 968177
1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(2-methoxyphenyl)thiourea
CID 31332397
1-(cyclohexylideneamino)-3-(2,6-dimethylphenyl)thiourea
CID 7930447
1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-(2-methoxyphenyl)-3-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]thiourea
CID 7933970
N-[(2-methoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 804772
1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501
1-(2-methoxyphenyl)-3-[1-(4-phenylphenyl)ethylideneamino]thiourea
CID 4083793
1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6906457
1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea
CID 1252379
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6903336

Frequently Asked Questions

What is the IUPAC name of 1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea (CID 4134522) is 1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NN=C1CCCCCCCCCCC1.
What is the InChIKey of 1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea?
The InChIKey is CHDAIMRSRVRPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-24-19-16-12-11-15-18(19)21-20(25)23-22-17-13-9-7-5-3-2-4-6-8-10-14-17/h11-12,15-16H,2-10,13-14H2,1H3,(H2,21,23,25).
What are the key properties of 1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea?
1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea has a molecular weight of 361.56 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 4134522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).