1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea

C19H23N3O2S — CID 90773157

IUPAC1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea
SMILESO=C1C(=O)C2C(NNC(=S)Nc3ccccc3)CCC3CCCC1C32
InChIInChI=1S/C19H23N3O2S/c23-17-13-8-4-5-11-9-10-14(16(15(11)13)18(17)24)21-22-19(25)20-12-6-2-1-3-7-12/h1-3,6-7,11,13-16,21H,4-5,8-10H2,(H2,20,22,25)
InChIKeyNQVHAEYDTWVHHK-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.44
Rot. Bonds3

About 1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea

1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea (PubChem CID 90773157) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea
PubChem CID90773157
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea
SMILESO=C1C(=O)C2C(NNC(=S)Nc3ccccc3)CCC3CCCC1C32
InChIInChI=1S/C19H23N3O2S/c23-17-13-8-4-5-11-9-10-14(16(15(11)13)18(17)24)21-22-19(25)20-12-6-2-1-3-7-12/h1-3,6-7,11,13-16,21H,4-5,8-10H2,(H2,20,22,25)
InChIKeyNQVHAEYDTWVHHK-UHFFFAOYSA-N
XLogP2.44
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea (CID 90773157) is 1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea is O=C1C(=O)C2C(NNC(=S)Nc3ccccc3)CCC3CCCC1C32.
What is the InChIKey of 1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea?
The InChIKey is NQVHAEYDTWVHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c23-17-13-8-4-5-11-9-10-14(16(15(11)13)18(17)24)21-22-19(25)20-12-6-2-1-3-7-12/h1-3,6-7,11,13-16,21H,4-5,8-10H2,(H2,20,22,25).
What are the key properties of 1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea?
1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea has a molecular weight of 357.48 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea is sourced from PubChem (CID 90773157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).