1-(2-bicyclo[2.2.1]hept-1(6)-enyl)-3-[(2-methoxyphenyl)carbamothioylamino]thiourea

C16H20N4OS2 — CID 90917113

IUPAC1-(2-bicyclo[2.2.1]hept-1(6)-enyl)-3-[(2-methoxyphenyl)carbamothioylamino]thiourea
SMILESCOc1ccccc1NC(=S)NNC(=S)NC1CC2CC=C1C2
InChIInChI=1S/C16H20N4OS2/c1-21-14-5-3-2-4-12(14)17-15(22)19-20-16(23)18-13-9-10-6-7-11(13)8-10/h2-5,7,10,13H,6,8-9H2,1H3,(H2,17,19,22)(H2,18,20,23)
InChIKeyJMMCOBUJTITEHV-UHFFFAOYSA-N
MW348.50 g/mol
LogP2.47
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]hept-1(6)-enyl)-3-[(2-methoxyphenyl)carbamothioylamino]thiourea

1-(2-bicyclo[2.2.1]hept-1(6)-enyl)-3-[(2-methoxyphenyl)carbamothioylamino]thiourea (PubChem CID 90917113) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-1(6)-enyl)-3-[(2-methoxyphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-1(6)-enyl)-3-[(2-methoxyphenyl)carbamothioylamino]thiourea
PubChem CID90917113
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC Name1-(2-bicyclo[2.2.1]hept-1(6)-enyl)-3-[(2-methoxyphenyl)carbamothioylamino]thiourea
SMILESCOc1ccccc1NC(=S)NNC(=S)NC1CC2CC=C1C2
InChIInChI=1S/C16H20N4OS2/c1-21-14-5-3-2-4-12(14)17-15(22)19-20-16(23)18-13-9-10-6-7-11(13)8-10/h2-5,7,10,13H,6,8-9H2,1H3,(H2,17,19,22)(H2,18,20,23)
InChIKeyJMMCOBUJTITEHV-UHFFFAOYSA-N
XLogP2.47
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea
CID 134118831
1-[(2-chlorobenzoyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2796729
1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501
1-(5-hydroxynaphthalen-1-yl)-3-(2-methoxyphenyl)thiourea
CID 23765092
1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea
CID 1252379
N-[(2-methoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 804772
1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea
CID 2431591
1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea
CID 3503916
1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(2-methoxyphenyl)thiourea
CID 31332397
1-(2,3-dihydro-1H-inden-1-yl)-3-(2-ethoxyphenyl)thiourea
CID 3723161
1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea
CID 750295
1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea
CID 4134522

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-1(6)-enyl)-3-[(2-methoxyphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-1(6)-enyl)-3-[(2-methoxyphenyl)carbamothioylamino]thiourea (CID 90917113) is 1-(2-bicyclo[2.2.1]hept-1(6)-enyl)-3-[(2-methoxyphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-1(6)-enyl)-3-[(2-methoxyphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-1(6)-enyl)-3-[(2-methoxyphenyl)carbamothioylamino]thiourea is COc1ccccc1NC(=S)NNC(=S)NC1CC2CC=C1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-1(6)-enyl)-3-[(2-methoxyphenyl)carbamothioylamino]thiourea?
The InChIKey is JMMCOBUJTITEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-21-14-5-3-2-4-12(14)17-15(22)19-20-16(23)18-13-9-10-6-7-11(13)8-10/h2-5,7,10,13H,6,8-9H2,1H3,(H2,17,19,22)(H2,18,20,23).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-1(6)-enyl)-3-[(2-methoxyphenyl)carbamothioylamino]thiourea?
1-(2-bicyclo[2.2.1]hept-1(6)-enyl)-3-[(2-methoxyphenyl)carbamothioylamino]thiourea has a molecular weight of 348.50 g/mol, XLogP of 2.47, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-1(6)-enyl)-3-[(2-methoxyphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 90917113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).