1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea

C18H25N5S — CID 6386368

IUPAC1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea
SMILESCCC12CN3CCN(CC(C3)/C1=N\NC(=S)Nc1ccccc1)C2
InChIInChI=1S/C18H25N5S/c1-2-18-12-22-8-9-23(13-18)11-14(10-22)16(18)20-21-17(24)19-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H2,19,21,24)/b20-16+
InChIKeyDQUSUYJHRRGULG-CAPFRKAQSA-N
MW343.50 g/mol
LogP1.99
Rot. Bonds3

About 1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea

1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea (PubChem CID 6386368) has the molecular formula C18H25N5S and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea
PubChem CID6386368
Molecular FormulaC18H25N5S
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC Name1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea
SMILESCCC12CN3CCN(CC(C3)/C1=N\NC(=S)Nc1ccccc1)C2
InChIInChI=1S/C18H25N5S/c1-2-18-12-22-8-9-23(13-18)11-14(10-22)16(18)20-21-17(24)19-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H2,19,21,24)/b20-16+
InChIKeyDQUSUYJHRRGULG-CAPFRKAQSA-N
XLogP1.99
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea
CID 3436782
1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea
CID 5378803
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918
1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
CID 3698134
1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea
CID 3701837
1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
CID 14325233
1-[(E)-ethylideneamino]-3-phenylthiourea
CID 12593777
1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea
CID 881667
1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea
CID 11398087
2-ethyl-N-phenylmorpholine-4-carbothioamide
CID 116507471
1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea
CID 175010049
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea
CID 932713

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea (CID 6386368) is 1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea is CCC12CN3CCN(CC(C3)/C1=N\NC(=S)Nc1ccccc1)C2.
What is the InChIKey of 1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea?
The InChIKey is DQUSUYJHRRGULG-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H25N5S/c1-2-18-12-22-8-9-23(13-18)11-14(10-22)16(18)20-21-17(24)19-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H2,19,21,24)/b20-16+.
What are the key properties of 1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea?
1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea has a molecular weight of 343.50 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea is sourced from PubChem (CID 6386368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).