1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]-3-prop-2-enylthiourea

C21H25N5OS — CID 135444524

IUPAC1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C21H25N5OS/c1-2-12-22-20(28)26-25-19-23-17-15-9-5-4-8-14(15)13-21(10-6-3-7-11-21)16(17)18(27)24-19/h2,4-5,8-9H,1,3,6-7,10-13H2,(H2,22,26,28)(H2,23,24,25,27)
InChIKeyNUZZMJQJQOBWSI-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.17
Rot. Bonds4

About 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]-3-prop-2-enylthiourea

1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]-3-prop-2-enylthiourea (PubChem CID 135444524) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]-3-prop-2-enylthiourea
PubChem CID135444524
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C21H25N5OS/c1-2-12-22-20(28)26-25-19-23-17-15-9-5-4-8-14(15)13-21(10-6-3-7-11-21)16(17)18(27)24-19/h2,4-5,8-9H,1,3,6-7,10-13H2,(H2,22,26,28)(H2,23,24,25,27)
InChIKeyNUZZMJQJQOBWSI-UHFFFAOYSA-N
XLogP3.17
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]-3-prop-2-enylthiourea (CID 135444524) is 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]-3-prop-2-enylthiourea is C=CCNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]-3-prop-2-enylthiourea?
The InChIKey is NUZZMJQJQOBWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-2-12-22-20(28)26-25-19-23-17-15-9-5-4-8-14(15)13-21(10-6-3-7-11-21)16(17)18(27)24-19/h2,4-5,8-9H,1,3,6-7,10-13H2,(H2,22,26,28)(H2,23,24,25,27).
What are the key properties of 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]-3-prop-2-enylthiourea?
1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]-3-prop-2-enylthiourea has a molecular weight of 395.53 g/mol, XLogP of 3.17, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 135444524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).