1-(3-nitrophenyl)-3-prop-2-enylthiourea

C10H11N3O2S — CID 3034557

IUPAC1-(3-nitrophenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11N3O2S/c1-2-6-11-10(16)12-8-4-3-5-9(7-8)13(14)15/h2-5,7H,1,6H2,(H2,11,12,16)
InChIKeyFVADBRSNOKZHHA-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.07
Rot. Bonds4

About 1-(3-nitrophenyl)-3-prop-2-enylthiourea

1-(3-nitrophenyl)-3-prop-2-enylthiourea (PubChem CID 3034557) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-prop-2-enylthiourea
PubChem CID3034557
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name1-(3-nitrophenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11N3O2S/c1-2-6-11-10(16)12-8-4-3-5-9(7-8)13(14)15/h2-5,7H,1,6H2,(H2,11,12,16)
InChIKeyFVADBRSNOKZHHA-UHFFFAOYSA-N
XLogP2.07
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-Allyl-3-phenyl-2-thiourea
CID 1549745
1-Phenyl-3-propyl-2-thiourea
CID 2760408
1-(3-Nitrophenyl)-3-phenylurea
CID 302800
Thiourea, N-ethyl-N'-phenyl-
CID 2063659
N-Methyl-3-nitroaniline
CID 219622
AK-968/41026801
CID 2896320
1-Methyl-3-(4-nitrophenyl)thiourea
CID 2957676
(p-Nitrophenyl)thiourea
CID 2760234
4-(4-nitrophenyl)-N-prop-2-enyl-1-piperazinecarbothioamide
CID 2956655
N-allyl-N'-(3-aminophenyl)thiourea
CID 2210543
1-(3-Methoxypropyl)-3-(2-nitrophenyl)thiourea
CID 4009593
1-(2-Methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea
CID 8620218

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(3-nitrophenyl)-3-prop-2-enylthiourea (CID 3034557) is 1-(3-nitrophenyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(3-nitrophenyl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-3-prop-2-enylthiourea?
The InChIKey is FVADBRSNOKZHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-2-6-11-10(16)12-8-4-3-5-9(7-8)13(14)15/h2-5,7H,1,6H2,(H2,11,12,16).
What are the key properties of 1-(3-nitrophenyl)-3-prop-2-enylthiourea?
1-(3-nitrophenyl)-3-prop-2-enylthiourea has a molecular weight of 237.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-prop-2-enylthiourea is sourced from PubChem (CID 3034557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).