1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea

C15H16ClN5O2S — CID 43076044

IUPAC1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
SMILESCN(C)c1ncccc1CNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H16ClN5O2S/c1-20(2)14-10(4-3-7-17-14)9-18-15(24)19-13-8-11(21(22)23)5-6-12(13)16/h3-8H,9H2,1-2H3,(H2,18,19,24)
InChIKeyWDKFHUGOKPQGAS-UHFFFAOYSA-N
MW365.85 g/mol
LogP3.20
Rot. Bonds5

About 1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea

1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea (PubChem CID 43076044) has the molecular formula C15H16ClN5O2S and a molecular weight of 365.85 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
PubChem CID43076044
Molecular FormulaC15H16ClN5O2S
Molecular Weight365.85 g/mol
Exact Mass365.07
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
SMILESCN(C)c1ncccc1CNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H16ClN5O2S/c1-20(2)14-10(4-3-7-17-14)9-18-15(24)19-13-8-11(21(22)23)5-6-12(13)16/h3-8H,9H2,1-2H3,(H2,18,19,24)
InChIKeyWDKFHUGOKPQGAS-UHFFFAOYSA-N
XLogP3.20
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.85
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2-chloro-5-nitrophenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 7942423
1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076066
1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076083
1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
CID 8668454
1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 7942864
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea
CID 8771421
N-(2-chloro-5-nitrophenyl)-N'-(3-methyl-2-pyridinyl)oxamide
CID 108513596
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300
1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8624726
N,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine
CID 124624696
2-chloro-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43718883

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea (CID 43076044) is 1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea is CN(C)c1ncccc1CNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea?
The InChIKey is WDKFHUGOKPQGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2S/c1-20(2)14-10(4-3-7-17-14)9-18-15(24)19-13-8-11(21(22)23)5-6-12(13)16/h3-8H,9H2,1-2H3,(H2,18,19,24).
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea?
1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea has a molecular weight of 365.85 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea is sourced from PubChem (CID 43076044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).