1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea

C11H16N4O2S2 — CID 7942638

IUPAC1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea
SMILESCSCCCNC(=S)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O2S2/c1-19-8-4-7-12-11(18)14-13-9-5-2-3-6-10(9)15(16)17/h2-3,5-6,13H,4,7-8H2,1H3,(H2,12,14,18)
InChIKeyAHVRAPYDEKBGIK-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.14
Rot. Bonds7

About 1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea

1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea (PubChem CID 7942638) has the molecular formula C11H16N4O2S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea
PubChem CID7942638
Molecular FormulaC11H16N4O2S2
Molecular Weight300.41 g/mol
Exact Mass300.07
IUPAC Name1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea
SMILESCSCCCNC(=S)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O2S2/c1-19-8-4-7-12-11(18)14-13-9-5-2-3-6-10(9)15(16)17/h2-3,5-6,13H,4,7-8H2,1H3,(H2,12,14,18)
InChIKeyAHVRAPYDEKBGIK-UHFFFAOYSA-N
XLogP2.14
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-nitroanilino)-3-(2-phenylethyl)thiourea
CID 5239078
N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637403
N-(2-methylsulfanylethyl)-2-nitroaniline
CID 57436053
1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 7943517
tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484
1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea
CID 8668645
N'-(2-nitrophenyl)benzohydrazide
CID 3718054
N,N-dimethyl-3-(3-methylsulfanylpropylamino)-4-nitrobenzamide
CID 82988556
propyl N-(2-nitroanilino)carbamate
CID 68978781
2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline
CID 81310343
1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea
CID 9220431
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea?
The IUPAC name of 1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea (CID 7942638) is 1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea is CSCCCNC(=S)NNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea?
The InChIKey is AHVRAPYDEKBGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S2/c1-19-8-4-7-12-11(18)14-13-9-5-2-3-6-10(9)15(16)17/h2-3,5-6,13H,4,7-8H2,1H3,(H2,12,14,18).
What are the key properties of 1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea?
1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea has a molecular weight of 300.41 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea is sourced from PubChem (CID 7942638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).