1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea

C21H24N4S — CID 21387315

IUPAC1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea
SMILESCC(C)/N=N/C(C)(C)NC(=S)Nc1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C21H24N4S/c1-14(2)24-25-21(3,4)23-20(26)22-17-11-12-19-16(13-17)10-9-15-7-5-6-8-18(15)19/h5-14H,1-4H3,(H2,22,23,26)/b25-24+
InChIKeyONDHIXCEOJWAAR-OCOZRVBESA-N
MW364.52 g/mol
LogP5.88
Rot. Bonds4

About 1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea

1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea (PubChem CID 21387315) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is 1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea
PubChem CID21387315
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC Name1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea
SMILESCC(C)/N=N/C(C)(C)NC(=S)Nc1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C21H24N4S/c1-14(2)24-25-21(3,4)23-20(26)22-17-11-12-19-16(13-17)10-9-15-7-5-6-8-18(15)19/h5-14H,1-4H3,(H2,22,23,26)/b25-24+
InChIKeyONDHIXCEOJWAAR-OCOZRVBESA-N
XLogP5.88
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.52
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea
CID 4637384
4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide
CID 142713593
1-acridin-3-yl-3-propan-2-ylthiourea
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N-phenylphenanthren-2-amine
CID 23175030
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3851592
[(2R)-1-(naphthalen-2-ylamino)-1-sulfanylidenepropan-2-yl] N-tert-butylcarbamate
CID 174391927
(2R)-2-amino-3-methyl-N-naphthalen-2-ylbutanamide
CID 671224
2-methyl-N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17188042
1-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea
CID 126001249
1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea
CID 8657829
N-naphthalen-1-ylphenanthren-2-amine
CID 139983977
1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea
CID 134276561

Frequently Asked Questions

What is the IUPAC name of 1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea?
The IUPAC name of 1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea (CID 21387315) is 1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea.
What is the SMILES notation for 1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea?
The canonical SMILES for 1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea is CC(C)/N=N/C(C)(C)NC(=S)Nc1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of 1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea?
The InChIKey is ONDHIXCEOJWAAR-OCOZRVBESA-N. The full InChI is InChI=1S/C21H24N4S/c1-14(2)24-25-21(3,4)23-20(26)22-17-11-12-19-16(13-17)10-9-15-7-5-6-8-18(15)19/h5-14H,1-4H3,(H2,22,23,26)/b25-24+.
What are the key properties of 1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea?
1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea has a molecular weight of 364.52 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea is sourced from PubChem (CID 21387315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).