1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea

C14H13N5O2S — CID 71390613

IUPAC1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea
SMILESNN=CN(C(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C14H13N5O2S/c15-16-10-18(12-4-2-1-3-5-12)14(22)17-11-6-8-13(9-7-11)19(20)21/h1-10H,15H2,(H,17,22)
InChIKeyPIRNFLVKVWSJPO-UHFFFAOYSA-N
MW315.36 g/mol
LogP2.70
Rot. Bonds4

About 1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea

1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea (PubChem CID 71390613) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea.

Molecular Properties

Compound Name1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea
PubChem CID71390613
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea
SMILESNN=CN(C(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C14H13N5O2S/c15-16-10-18(12-4-2-1-3-5-12)14(22)17-11-6-8-13(9-7-11)19(20)21/h1-10H,15H2,(H,17,22)
InChIKeyPIRNFLVKVWSJPO-UHFFFAOYSA-N
XLogP2.70
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea
CID 174381000
(1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea
CID 58914629
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430
1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea
CID 8625173
1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8681187
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea
CID 177420142
1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
CID 8657617
4-nitro-N-phenyl-N-(phenyliminomethyl)benzamide
CID 11450808
2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium
CID 7201824
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676

Frequently Asked Questions

What is the IUPAC name of 1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea?
The IUPAC name of 1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea (CID 71390613) is 1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea.
What is the SMILES notation for 1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea?
The canonical SMILES for 1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea is NN=CN(C(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea?
The InChIKey is PIRNFLVKVWSJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c15-16-10-18(12-4-2-1-3-5-12)14(22)17-11-6-8-13(9-7-11)19(20)21/h1-10H,15H2,(H,17,22).
What are the key properties of 1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea?
1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea has a molecular weight of 315.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea is sourced from PubChem (CID 71390613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).